2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one

C16H13NO3S — CID 118724013

IUPAC2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one
SMILESCOc1ccc(CC(=O)n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C16H13NO3S/c1-20-12-8-6-11(7-9-12)10-15(18)17-16(19)13-4-2-3-5-14(13)21-17/h2-9H,10H2,1H3
InChIKeyZKIZFBPVPUITFA-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.95
Rot. Bonds3

About 2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one

2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one (PubChem CID 118724013) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one
PubChem CID118724013
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one
SMILESCOc1ccc(CC(=O)n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C16H13NO3S/c1-20-12-8-6-11(7-9-12)10-15(18)17-16(19)13-4-2-3-5-14(13)21-17/h2-9H,10H2,1H3
InChIKeyZKIZFBPVPUITFA-UHFFFAOYSA-N
XLogP2.95
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one (CID 118724013) is 2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one is COc1ccc(CC(=O)n2sc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one?
The InChIKey is ZKIZFBPVPUITFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-20-12-8-6-11(7-9-12)10-15(18)17-16(19)13-4-2-3-5-14(13)21-17/h2-9H,10H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one?
2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one has a molecular weight of 299.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)acetyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 118724013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).