acetic acid;2-chloro-1,3-benzothiazol-6-ol

C9H8ClNO3S — CID 70388805

IUPACacetic acid;2-chloro-1,3-benzothiazol-6-ol
SMILESCC(=O)O.Oc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C7H4ClNOS.C2H4O2/c8-7-9-5-2-1-4(10)3-6(5)11-7;1-2(3)4/h1-3,10H;1H3,(H,3,4)
InChIKeyHDPFVMHPYKDMJW-UHFFFAOYSA-N
MW245.69 g/mol
LogP2.75
Rot. Bonds

About acetic acid;2-chloro-1,3-benzothiazol-6-ol

acetic acid;2-chloro-1,3-benzothiazol-6-ol (PubChem CID 70388805) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is acetic acid;2-chloro-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Nameacetic acid;2-chloro-1,3-benzothiazol-6-ol
PubChem CID70388805
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Nameacetic acid;2-chloro-1,3-benzothiazol-6-ol
SMILESCC(=O)O.Oc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C7H4ClNOS.C2H4O2/c8-7-9-5-2-1-4(10)3-6(5)11-7;1-2(3)4/h1-3,10H;1H3,(H,3,4)
InChIKeyHDPFVMHPYKDMJW-UHFFFAOYSA-N
XLogP2.75
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze acetic acid;2-chloro-1,3-benzothiazol-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-chloro-6-methyl-1,3-benzothiazole
CID 2049866
(6-hydroxy-1,3-benzothiazol-2-yl)carbamic acid
CID 87123446
N-[2-chloro-4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 10567607
2-chloro-1,3-benzothiazole-6-sulfinate
CID 118579972
2-chloro-1,3-benzothiazole-6-thiol
CID 70528967
2-fluoro-1,3-benzothiazol-6-ol
CID 91882966
2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid
CID 87233746
S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876112
2-[1-(6-hydroxy-1,3-benzothiazol-2-yl)ethylideneamino]butanoic acid
CID 136503178
2-chloro-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-carboxamide
CID 100787147
ethyl 6-hydroxy-1,3-benzothiazole-2-carboxylate
CID 15498366

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-chloro-1,3-benzothiazol-6-ol?
The IUPAC name of acetic acid;2-chloro-1,3-benzothiazol-6-ol (CID 70388805) is acetic acid;2-chloro-1,3-benzothiazol-6-ol.
What is the SMILES notation for acetic acid;2-chloro-1,3-benzothiazol-6-ol?
The canonical SMILES for acetic acid;2-chloro-1,3-benzothiazol-6-ol is CC(=O)O.Oc1ccc2nc(Cl)sc2c1.
What is the InChIKey of acetic acid;2-chloro-1,3-benzothiazol-6-ol?
The InChIKey is HDPFVMHPYKDMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNOS.C2H4O2/c8-7-9-5-2-1-4(10)3-6(5)11-7;1-2(3)4/h1-3,10H;1H3,(H,3,4).
What are the key properties of acetic acid;2-chloro-1,3-benzothiazol-6-ol?
acetic acid;2-chloro-1,3-benzothiazol-6-ol has a molecular weight of 245.69 g/mol, XLogP of 2.75, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-chloro-1,3-benzothiazol-6-ol is sourced from PubChem (CID 70388805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).