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CAS 1207048-00-7 5,7-Dimethyl-3-(prop-2-yn-1-yl)benzo[d]thiazol-2(3H)-imine molecular structure lightbox
CAS RN: 1207048-00-7

5,7-Dimethyl-3-(prop-2-yn-1-yl)benzo[d]thiazol-2(3H)-imine

  • Product code: SSC-021863
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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 1207048-00-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1207048-00-7 / 5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-imine

5,7-dimethyl-3-(prop-2-yn-1-yl)benzo[d]thiazol-2(3H)-imine | 5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-imine | MFCD16631683

Standard CAS: 1207048-00-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1207048-00-7
Multi CAS
No
Molecular Formula
C12H12N2S
Molecular Weight
216.300000
Exact Mass
216.072120
SMILES
CC1=CC(=C2C(=C1)N(C(=N)S2)CC#C)C
InChI
InChI=1S/C12H12N2S/c1-4-5-14-10-7-8(2)6-9(3)11(10)15-12(14)13/h1,6-7,13H,5H2,2-3H3
InChIKey
SZLHGJVOPOIEIB-UHFFFAOYSA-N
Synonyms
5,7-dimethyl-3-(prop-2-yn-1-yl)benzo[d]thiazol-2(3H)-imine 5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-imine MFCD16631683 5,7-dimethyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1,3-benzothiazol-2-imine 5,7-Dimethyl-3-(2-propyn-1-yl)benzo[d]thiazol-2(3H)-imine

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.98
TPSA
28.78

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.8
Consensus LogP
2.46
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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