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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Related Compounds

2-[2-(2-chlorophenyl)acetyl]-1,2-benzothiazol-3-one
CID 118724017
N-[(4-fluorophenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide
CID 71659900
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one
CID 640882
1-(2-chlorophenyl)-3-(4-chlorophenyl)propan-1-one
CID 24726092
3-(4-chlorophenyl)-N-(1,3-dioxoisoindol-2-yl)propanamide
CID 10925510
2-(3-chloro-2,4-difluorophenyl)-1,2-benzothiazol-3-one
CID 22416256
4-[3-(4-chlorophenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 51280680
N-hydroxy-4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzamide
CID 58011595
(4R)-4-benzyl-3-[3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 69077529
N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 22514827
3-(4-chlorophenyl)-1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]propan-1-one
CID 90988226

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).