2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one

C12H10ClNO2S — CID 58775884

IUPAC2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one
SMILESCC(=O)c1cccc(Cn2sc(Cl)cc2=O)c1
InChIInChI=1S/C12H10ClNO2S/c1-8(15)10-4-2-3-9(5-10)7-14-12(16)6-11(13)17-14/h2-6H,7H2,1H3
InChIKeyXAWOBGHKYPYVKA-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.81
Rot. Bonds3

About 2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one

2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one (PubChem CID 58775884) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is 2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one
PubChem CID58775884
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one
SMILESCC(=O)c1cccc(Cn2sc(Cl)cc2=O)c1
InChIInChI=1S/C12H10ClNO2S/c1-8(15)10-4-2-3-9(5-10)7-14-12(16)6-11(13)17-14/h2-6H,7H2,1H3
InChIKeyXAWOBGHKYPYVKA-UHFFFAOYSA-N
XLogP2.81
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one
CID 89390471
3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde
CID 15986316
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone
CID 135176722
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
1-(3-acetylphenyl)propan-2-one
CID 12950417
1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone
CID 84793801
1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
1-(3-prop-2-ynylphenyl)ethanone
CID 45086131
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
CID 79873803
5-(3-acetylphenyl)pentan-2-one
CID 11052734
1-acetyl-3-[(sulfinatoamino)methyl]benzene
CID 175732284

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one?
The IUPAC name of 2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one (CID 58775884) is 2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one.
What is the SMILES notation for 2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one?
The canonical SMILES for 2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one is CC(=O)c1cccc(Cn2sc(Cl)cc2=O)c1.
What is the InChIKey of 2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one?
The InChIKey is XAWOBGHKYPYVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c1-8(15)10-4-2-3-9(5-10)7-14-12(16)6-11(13)17-14/h2-6H,7H2,1H3.
What are the key properties of 2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one?
2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one has a molecular weight of 267.74 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one is sourced from PubChem (CID 58775884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).