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

C18H17NO3S — CID 118724033

IUPAC2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one
SMILESCOc1ccc(CCCC(=O)n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C18H17NO3S/c1-22-14-11-9-13(10-12-14)5-4-8-17(20)19-18(21)15-6-2-3-7-16(15)23-19/h2-3,6-7,9-12H,4-5,8H2,1H3
InChIKeyYZQKWJFJWRAGSA-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.73
Rot. Bonds5

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

2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one (PubChem CID 118724033) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one
PubChem CID118724033
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one
SMILESCOc1ccc(CCCC(=O)n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C18H17NO3S/c1-22-14-11-9-13(10-12-14)5-4-8-17(20)19-18(21)15-6-2-3-7-16(15)23-19/h2-3,6-7,9-12H,4-5,8H2,1H3
InChIKeyYZQKWJFJWRAGSA-UHFFFAOYSA-N
XLogP3.73
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-methoxyphenyl)butanoyl]-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-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one (CID 118724033) is 2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one is COc1ccc(CCCC(=O)n2sc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one?
The InChIKey is YZQKWJFJWRAGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-22-14-11-9-13(10-12-14)5-4-8-17(20)19-18(21)15-6-2-3-7-16(15)23-19/h2-3,6-7,9-12H,4-5,8H2,1H3.
What are the key properties of 2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one?
2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one has a molecular weight of 327.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)butanoyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 118724033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).