2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile
TL;DR: 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile (CAS 160148-12-9) is a chemical compound with molecular formula C11H7ClN2OS and molecular weight 250.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile
Also Known As: 2-(1,3-benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile, 2-(benzo[d]thiazol-2-yl)-4-chloro-3-oxobutanenitrile, J1.674.838B, alpha-(Chloroacetyl)benzothiazole-2-acetonitrile, 2-(2-benzothiazolyl)-4-chloro-3-oxobutyronitrile
| Molecular Formula | C11H7ClN2OS |
|---|---|
| Molecular Weight | 250.00 g/mol |
| LogP | 2.71138 |
| Topological Polar Surface Area | 53.75 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 249.99677 |
| Heavy Atoms | 16 |
| Complexity | 539.6134 |
Chemical Identifiers
| CAS Number | 160148-12-9 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=C(S2)C(C#N)C(=O)CCl |
Product Overview
2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile (CAS 160148-12-9), with molecular formula C11H7ClN2OS and molecular weight 250.00 g/mol. IUPAC: 2-(1,3-benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile.
Chemical Property Profile of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile
Property Insights of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile
The XLogP value of 2.71138 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile. With a topological polar surface area (TPSA) of 53.75 Ų, 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile?
The CAS number of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile is 160148-12-9.
What is the molecular formula of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile?
The molecular formula of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile is C11H7ClN2OS.
What is the molecular weight of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile?
The molecular weight of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile is 250.00 g/mol.
Where can I buy 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile?
You can request a quote for 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.