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

C17H15NO3S — CID 118724025

IUPAC2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one
SMILESCOc1ccccc1CCC(=O)n1sc2ccccc2c1=O
InChIInChI=1S/C17H15NO3S/c1-21-14-8-4-2-6-12(14)10-11-16(19)18-17(20)13-7-3-5-9-15(13)22-18/h2-9H,10-11H2,1H3
InChIKeyLWBNNPKCSRJWRE-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.34
Rot. Bonds4

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

2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one (PubChem CID 118724025) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one
PubChem CID118724025
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one
SMILESCOc1ccccc1CCC(=O)n1sc2ccccc2c1=O
InChIInChI=1S/C17H15NO3S/c1-21-14-8-4-2-6-12(14)10-11-16(19)18-17(20)13-7-3-5-9-15(13)22-18/h2-9H,10-11H2,1H3
InChIKeyLWBNNPKCSRJWRE-UHFFFAOYSA-N
XLogP3.34
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one (CID 118724025) is 2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one is COc1ccccc1CCC(=O)n1sc2ccccc2c1=O.
What is the InChIKey of 2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one?
The InChIKey is LWBNNPKCSRJWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-21-14-8-4-2-6-12(14)10-11-16(19)18-17(20)13-7-3-5-9-15(13)22-18/h2-9H,10-11H2,1H3.
What are the key properties of 2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one?
2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one has a molecular weight of 313.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 118724025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).