1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one

C13H12ClNOS — CID 115091371

IUPAC1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1cnc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C13H12ClNOS/c1-9(16)5-12-8-15-13(17-12)7-10-3-2-4-11(14)6-10/h2-4,6,8H,5,7H2,1H3
InChIKeyVNXJLHXQMVYPOY-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.52
Rot. Bonds4

About 1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one

1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one (PubChem CID 115091371) has the molecular formula C13H12ClNOS and a molecular weight of 265.77 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one
PubChem CID115091371
Molecular FormulaC13H12ClNOS
Molecular Weight265.77 g/mol
Exact Mass265.03
IUPAC Name1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1cnc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C13H12ClNOS/c1-9(16)5-12-8-15-13(17-12)7-10-3-2-4-11(14)6-10/h2-4,6,8H,5,7H2,1H3
InChIKeyVNXJLHXQMVYPOY-UHFFFAOYSA-N
XLogP3.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one
CID 115091370
[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methanamine
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1-(3-chlorophenyl)propan-2-one
CID 2734097
N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422590
2-chloro-5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazole
CID 63386452
2-acetamido-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 43045656
5-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]-1,3,4-thiadiazol-2-amine
CID 82422602
2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82369380
1-[5-[(3-chlorophenyl)methyl]-1,2-oxazol-4-yl]ethanone
CID 115093711
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(methoxymethyl)benzamide
CID 42353300
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid
CID 71775413

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one?
The IUPAC name of 1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one (CID 115091371) is 1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one?
The canonical SMILES for 1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one is CC(=O)Cc1cnc(Cc2cccc(Cl)c2)s1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one?
The InChIKey is VNXJLHXQMVYPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c1-9(16)5-12-8-15-13(17-12)7-10-3-2-4-11(14)6-10/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one?
1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one has a molecular weight of 265.77 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one is sourced from PubChem (CID 115091371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).