4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride

C12H10ClNOS — CID 21313618

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride
SMILESCc1nc(-c2ccc(C(=O)Cl)cc2)sc1C
InChIInChI=1S/C12H10ClNOS/c1-7-8(2)16-12(14-7)10-5-3-9(4-6-10)11(13)15/h3-6H,1-2H3
InChIKeyULRPGSFDOPLUNC-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.81
Rot. Bonds2

About 4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride

4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride (PubChem CID 21313618) has the molecular formula C12H10ClNOS and a molecular weight of 251.74 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride
PubChem CID21313618
Molecular FormulaC12H10ClNOS
Molecular Weight251.74 g/mol
Exact Mass251.02
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride
SMILESCc1nc(-c2ccc(C(=O)Cl)cc2)sc1C
InChIInChI=1S/C12H10ClNOS/c1-7-8(2)16-12(14-7)10-5-3-9(4-6-10)11(13)15/h3-6H,1-2H3
InChIKeyULRPGSFDOPLUNC-UHFFFAOYSA-N
XLogP3.81
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.81
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

4-(5-methylthiophen-2-yl)benzoyl chloride
CID 87404032
2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid
CID 142239085
methyl 4-(4-hydroxy-5-methyl-1,3-thiazol-2-yl)benzoate
CID 1474031
4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride
CID 20556656
4,5-dimethyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole
CID 116887615
4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole
CID 158125027
2-(3,5-difluorophenyl)-4,5-dimethyl-1,3-thiazole
CID 58992623
methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate
CID 167798872
5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 15623088
4,5-dimethyl-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988755
2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-ol
CID 116886009
4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline
CID 134455817

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride (CID 21313618) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride is Cc1nc(-c2ccc(C(=O)Cl)cc2)sc1C.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride?
The InChIKey is ULRPGSFDOPLUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNOS/c1-7-8(2)16-12(14-7)10-5-3-9(4-6-10)11(13)15/h3-6H,1-2H3.
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride?
4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride has a molecular weight of 251.74 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride is sourced from PubChem (CID 21313618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).