2-methyl-1,3-benzothiazole-5-carbonyl chloride

C9H6ClNOS — CID 45077000

IUPAC2-methyl-1,3-benzothiazole-5-carbonyl chloride
SMILESCc1nc2cc(C(=O)Cl)ccc2s1
InChIInChI=1S/C9H6ClNOS/c1-5-11-7-4-6(9(10)12)2-3-8(7)13-5/h2-4H,1H3
InChIKeyBTOBOYIMKDJJED-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.98
Rot. Bonds1

About 2-methyl-1,3-benzothiazole-5-carbonyl chloride

2-methyl-1,3-benzothiazole-5-carbonyl chloride (PubChem CID 45077000) has the molecular formula C9H6ClNOS and a molecular weight of 211.67 g/mol. Its IUPAC name is 2-methyl-1,3-benzothiazole-5-carbonyl chloride.

Molecular Properties

Compound Name2-methyl-1,3-benzothiazole-5-carbonyl chloride
PubChem CID45077000
Molecular FormulaC9H6ClNOS
Molecular Weight211.67 g/mol
Exact Mass210.99
IUPAC Name2-methyl-1,3-benzothiazole-5-carbonyl chloride
SMILESCc1nc2cc(C(=O)Cl)ccc2s1
InChIInChI=1S/C9H6ClNOS/c1-5-11-7-4-6(9(10)12)2-3-8(7)13-5/h2-4H,1H3
InChIKeyBTOBOYIMKDJJED-UHFFFAOYSA-N
XLogP2.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 2-methyl-1,3-benzothiazole-5-carbonyl chloride 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

propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate
CID 135395328
4-(2-methyl-1,3-benzothiazol-5-yl)benzamide
CID 155495503
2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone
CID 126599934
N-(2-hydroxyethyl)-2-methyl-1,3-benzothiazole-5-carboxamide
CID 27089017
2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole
CID 94044690
5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
2-methyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-5-carboxamide
CID 69268312
5-(chloromethyl)-2-methyl-1,3-benzothiazole
CID 2315866
3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525
N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide
CID 11544868
2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527
2-(methylamino)-1,3-benzothiazole-5-carboxylic acid
CID 18377605

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzothiazole-5-carbonyl chloride?
The IUPAC name of 2-methyl-1,3-benzothiazole-5-carbonyl chloride (CID 45077000) is 2-methyl-1,3-benzothiazole-5-carbonyl chloride.
What is the SMILES notation for 2-methyl-1,3-benzothiazole-5-carbonyl chloride?
The canonical SMILES for 2-methyl-1,3-benzothiazole-5-carbonyl chloride is Cc1nc2cc(C(=O)Cl)ccc2s1.
What is the InChIKey of 2-methyl-1,3-benzothiazole-5-carbonyl chloride?
The InChIKey is BTOBOYIMKDJJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNOS/c1-5-11-7-4-6(9(10)12)2-3-8(7)13-5/h2-4H,1H3.
What are the key properties of 2-methyl-1,3-benzothiazole-5-carbonyl chloride?
2-methyl-1,3-benzothiazole-5-carbonyl chloride has a molecular weight of 211.67 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzothiazole-5-carbonyl chloride is sourced from PubChem (CID 45077000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).