2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

C16H15NO4S — CID 59613983

IUPAC2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCc1ccc(N2C(CC(=O)O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H15NO4S/c1-11-6-8-12(9-7-11)17-14(10-16(18)19)13-4-2-3-5-15(13)22(17,20)21/h2-9,14H,10H2,1H3,(H,18,19)
InChIKeyCODMWFHCRYGZPO-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.72
Rot. Bonds3

About 2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 59613983) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID59613983
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCc1ccc(N2C(CC(=O)O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H15NO4S/c1-11-6-8-12(9-7-11)17-14(10-16(18)19)13-4-2-3-5-15(13)22(17,20)21/h2-9,14H,10H2,1H3,(H,18,19)
InChIKeyCODMWFHCRYGZPO-UHFFFAOYSA-N
XLogP2.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid 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-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (CID 59613983) is 2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is Cc1ccc(N2C(CC(=O)O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is CODMWFHCRYGZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-11-6-8-12(9-7-11)17-14(10-16(18)19)13-4-2-3-5-15(13)22(17,20)21/h2-9,14H,10H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 317.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 59613983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).