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CAS 101413-77-8 4-[[(2-ANILINO-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-5-YL)ACETYL]AMINO]BENZOIC ACID molecular structure lightbox
CAS RN: 101413-77-8

4-[[(2-ANILINO-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-5-YL)ACETYL]AMINO]BENZOIC ACID

  • Product code: SSC-002252
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 101413-77-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

101413-77-8 / 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid

4-[[(2-anilino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetyl]amino]benzoic acid | 4-(2-(4-Oxo-2-(phenylamino)-4,5-dihydrothiazol-5-yl)acetamido)benzoic acid | 4-{2-[4-oxo-2-(phenylamino)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid

Standard CAS: 101413-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101413-77-8
Multi CAS
No
Molecular Formula
C18H15N3O4S
Molecular Weight
369.400000
Exact Mass
369.078327
SMILES
C1=CC=C(C=C1)N=C2NC(=O)C(S2)CC(=O)NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C18H15N3O4S/c22-15(19-13-8-6-11(7-9-13)17(24)25)10-14-16(23)21-18(26-14)20-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,19,22)(H,24,25)(H,20,21,23)
InChIKey
YOGKJURSKCRMFK-UHFFFAOYSA-N
Synonyms
4-[[(2-anilino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetyl]amino]benzoic acid 4-(2-(4-Oxo-2-(phenylamino)-4,5-dihydrothiazol-5-yl)acetamido)benzoic acid 4-{2-[4-oxo-2-(phenylamino)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid 4-[[2-(2-anilino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]benzoic Acid MFCD06357921

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
99.71
TPSA
107.86

LogP / Solubility

WLOGP
2.63
MLOGP
2.34
XLogP3
2.3
Consensus LogP
2.42
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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