2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride

C14H7ClFNOS — CID 95930246

IUPAC2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride
SMILESO=C(Cl)c1ccc2nc(-c3cccc(F)c3)sc2c1
InChIInChI=1S/C14H7ClFNOS/c15-13(18)8-4-5-11-12(7-8)19-14(17-11)9-2-1-3-10(16)6-9/h1-7H
InChIKeyPQNBBVRJGUSDNW-UHFFFAOYSA-N
MW291.73 g/mol
LogP4.48
Rot. Bonds2

About 2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride

2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride (PubChem CID 95930246) has the molecular formula C14H7ClFNOS and a molecular weight of 291.73 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride
PubChem CID95930246
Molecular FormulaC14H7ClFNOS
Molecular Weight291.73 g/mol
Exact Mass290.99
IUPAC Name2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride
SMILESO=C(Cl)c1ccc2nc(-c3cccc(F)c3)sc2c1
InChIInChI=1S/C14H7ClFNOS/c15-13(18)8-4-5-11-12(7-8)19-14(17-11)9-2-1-3-10(16)6-9/h1-7H
InChIKeyPQNBBVRJGUSDNW-UHFFFAOYSA-N
XLogP4.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 54.48
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-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride
CID 95909714
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride
CID 20556656
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349
4-(6-fluoro-1,3-benzothiazol-2-yl)benzohydrazide
CID 50850273
2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470289
2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 171056559
2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
CID 39105580
methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate
CID 58138527

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride?
The IUPAC name of 2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride (CID 95930246) is 2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride.
What is the SMILES notation for 2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride?
The canonical SMILES for 2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride is O=C(Cl)c1ccc2nc(-c3cccc(F)c3)sc2c1.
What is the InChIKey of 2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride?
The InChIKey is PQNBBVRJGUSDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFNOS/c15-13(18)8-4-5-11-12(7-8)19-14(17-11)9-2-1-3-10(16)6-9/h1-7H.
What are the key properties of 2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride?
2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride has a molecular weight of 291.73 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride is sourced from PubChem (CID 95930246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).