2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone

C14H12ClNOS — CID 113392172

IUPAC2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(CCl)c1csc(-c2cccc(C3CC3)c2)n1
InChIInChI=1S/C14H12ClNOS/c15-7-13(17)12-8-18-14(16-12)11-3-1-2-10(6-11)9-4-5-9/h1-3,6,8-9H,4-5,7H2
InChIKeyZMQZRGPWZVILRK-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.11
Rot. Bonds4

About 2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone

2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 113392172) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is 2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone
PubChem CID113392172
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(CCl)c1csc(-c2cccc(C3CC3)c2)n1
InChIInChI=1S/C14H12ClNOS/c15-7-13(17)12-8-18-14(16-12)11-3-1-2-10(6-11)9-4-5-9/h1-3,6,8-9H,4-5,7H2
InChIKeyZMQZRGPWZVILRK-UHFFFAOYSA-N
XLogP4.11
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 58319307
N-[1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine
CID 79980981
2-(4-cyclopropylphenyl)-1,3-thiazole-4-carboxylic acid
CID 79979819
[4-(3-methoxyphenyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 166204481
1-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone
CID 114884533
3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid
CID 63903085
2-(3-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140162
4-tert-butyl-2-(3-cyclopropylphenyl)-1,3-thiazole-5-carboxylic acid
CID 114360605
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119457021
2-(3-chlorophenyl)-4-cyclopropyl-1,3-thiazole
CID 112690258
1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 64543607
[2-(3-cyclopropylphenyl)-1,3-thiazol-5-yl]methanol
CID 79977643

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone (CID 113392172) is 2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone is O=C(CCl)c1csc(-c2cccc(C3CC3)c2)n1.
What is the InChIKey of 2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is ZMQZRGPWZVILRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c15-7-13(17)12-8-18-14(16-12)11-3-1-2-10(6-11)9-4-5-9/h1-3,6,8-9H,4-5,7H2.
What are the key properties of 2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone?
2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 277.78 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(3-cyclopropylphenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 113392172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).