2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride

C13H6BrClN2OS — CID 95909714

IUPAC2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride
SMILESO=C(Cl)c1ccc2nc(-c3cncc(Br)c3)sc2c1
InChIInChI=1S/C13H6BrClN2OS/c14-9-3-8(5-16-6-9)13-17-10-2-1-7(12(15)18)4-11(10)19-13/h1-6H
InChIKeyWAFSTJXHRMFWJW-UHFFFAOYSA-N
MW353.63 g/mol
LogP4.50
Rot. Bonds2

About 2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride

2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride (PubChem CID 95909714) has the molecular formula C13H6BrClN2OS and a molecular weight of 353.63 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride
PubChem CID95909714
Molecular FormulaC13H6BrClN2OS
Molecular Weight353.63 g/mol
Exact Mass351.91
IUPAC Name2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride
SMILESO=C(Cl)c1ccc2nc(-c3cncc(Br)c3)sc2c1
InChIInChI=1S/C13H6BrClN2OS/c14-9-3-8(5-16-6-9)13-17-10-2-1-7(12(15)18)4-11(10)19-13/h1-6H
InChIKeyWAFSTJXHRMFWJW-UHFFFAOYSA-N
XLogP4.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.63
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470209
2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride
CID 95930246
2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
CID 39105580
2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107970768
2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide
CID 70694824
4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride
CID 20556656
5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 2111789
ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930252
2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470289
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride (CID 95909714) is 2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride is O=C(Cl)c1ccc2nc(-c3cncc(Br)c3)sc2c1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride?
The InChIKey is WAFSTJXHRMFWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClN2OS/c14-9-3-8(5-16-6-9)13-17-10-2-1-7(12(15)18)4-11(10)19-13/h1-6H.
What are the key properties of 2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride?
2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride has a molecular weight of 353.63 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride is sourced from PubChem (CID 95909714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).