2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one

C16H12ClNO2S — CID 118724030

IUPAC2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one
SMILESO=C(CCc1ccc(Cl)cc1)n1sc2ccccc2c1=O
InChIInChI=1S/C16H12ClNO2S/c17-12-8-5-11(6-9-12)7-10-15(19)18-16(20)13-3-1-2-4-14(13)21-18/h1-6,8-9H,7,10H2
InChIKeyGWEMAMOVSFKYPL-UHFFFAOYSA-N
MW317.80 g/mol
LogP3.99
Rot. Bonds3

About 2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one

2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one (PubChem CID 118724030) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one
PubChem CID118724030
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one
SMILESO=C(CCc1ccc(Cl)cc1)n1sc2ccccc2c1=O
InChIInChI=1S/C16H12ClNO2S/c17-12-8-5-11(6-9-12)7-10-15(19)18-16(20)13-3-1-2-4-14(13)21-18/h1-6,8-9H,7,10H2
InChIKeyGWEMAMOVSFKYPL-UHFFFAOYSA-N
XLogP3.99
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one (CID 118724030) is 2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one is O=C(CCc1ccc(Cl)cc1)n1sc2ccccc2c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one?
The InChIKey is GWEMAMOVSFKYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c17-12-8-5-11(6-9-12)7-10-15(19)18-16(20)13-3-1-2-4-14(13)21-18/h1-6,8-9H,7,10H2.
What are the key properties of 2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one?
2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one has a molecular weight of 317.80 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 118724030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).