3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one
TL;DR: 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one (CAS 90736-77-9) is a chemical compound with molecular formula C9H6ClNO2S and molecular weight 226.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-chloroacetyl)-1,3-benzothiazol-2-one
Also Known As: 2 -Benzothiazolone,3- -, 3-(2-chloroacetyl)benzothiazol-2-one, 2(3H)-Benzothiazolone, 3-(chloroacetyl)-, 2(3H)-benzothiazolone,3-(2-chloroacetyl)-, 3-(2-chloroacetyl)-1,3-benzothiazol-2-one
| Molecular Formula | C9H6ClNO2S |
|---|---|
| Molecular Weight | 226.98 g/mol |
| LogP | 1.942 |
| Topological Polar Surface Area | 39.07 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 226.98077 |
| Heavy Atoms | 14 |
| Complexity | 542.9807 |
Chemical Identifiers
| CAS Number | 90736-77-9 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N(C(=O)S2)C(=O)CCl |
Product Overview
3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one (CAS 90736-77-9), with molecular formula C9H6ClNO2S and molecular weight 226.98 g/mol. IUPAC: 3-(2-chloroacetyl)-1,3-benzothiazol-2-one.
Chemical Property Profile of 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one
Property Insights of 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one
The XLogP value of 1.942 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one. With a topological polar surface area (TPSA) of 39.07 Ų, 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one has 0 hydrogen bond donor(s) and 3 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 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one?
The CAS number of 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one is 90736-77-9.
What is the molecular formula of 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one?
The molecular formula of 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one is C9H6ClNO2S.
What is the molecular weight of 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one?
The molecular weight of 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one is 226.98 g/mol.
Where can I buy 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one?
You can request a quote for 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one?
Yes, KEHONG BIO provides custom synthesis services for 3-(Chloroacetyl)-1,3-benzothiazol-2(3H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.