4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride

C14H6Cl3NOS — CID 20556656

IUPAC4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2nc3cc(Cl)c(Cl)cc3s2)cc1
InChIInChI=1S/C14H6Cl3NOS/c15-9-5-11-12(6-10(9)16)20-14(18-11)8-3-1-7(2-4-8)13(17)19/h1-6H
InChIKeyIHBXOJSNDFSYME-UHFFFAOYSA-N
MW342.63 g/mol
LogP5.65
Rot. Bonds2

About 4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride

4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride (PubChem CID 20556656) has the molecular formula C14H6Cl3NOS and a molecular weight of 342.63 g/mol. Its IUPAC name is 4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride.

Molecular Properties

Compound Name4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride
PubChem CID20556656
Molecular FormulaC14H6Cl3NOS
Molecular Weight342.63 g/mol
Exact Mass340.92
IUPAC Name4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2nc3cc(Cl)c(Cl)cc3s2)cc1
InChIInChI=1S/C14H6Cl3NOS/c15-9-5-11-12(6-10(9)16)20-14(18-11)8-3-1-7(2-4-8)13(17)19/h1-6H
InChIKeyIHBXOJSNDFSYME-UHFFFAOYSA-N
XLogP5.65
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.63
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
CID 142416097
2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride
CID 95930246
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride
CID 21313618
4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
CID 59831052
2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride
CID 95909714
3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
CID 154464144
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid
CID 87766416
4-(6-fluoro-1,3-benzothiazol-2-yl)benzohydrazide
CID 50850273
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride?
The IUPAC name of 4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride (CID 20556656) is 4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride.
What is the SMILES notation for 4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride?
The canonical SMILES for 4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride is O=C(Cl)c1ccc(-c2nc3cc(Cl)c(Cl)cc3s2)cc1.
What is the InChIKey of 4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride?
The InChIKey is IHBXOJSNDFSYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl3NOS/c15-9-5-11-12(6-10(9)16)20-14(18-11)8-3-1-7(2-4-8)13(17)19/h1-6H.
What are the key properties of 4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride?
4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride has a molecular weight of 342.63 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride is sourced from PubChem (CID 20556656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).