2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid

C23H16N2O5S2 — CID 3134918

IUPAC2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)cc1
InChIInChI=1S/C23H16N2O5S2/c26-20(16-3-1-2-4-17(16)22(29)30)24-15-9-10-18-19(11-15)32-23(25-18)31-12-13-5-7-14(8-6-13)21(27)28/h1-11H,12H2,(H,24,26)(H,27,28)(H,29,30)
InChIKeyXGFFMESCQNUWFZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.24
Rot. Bonds7

About 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid

2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid (PubChem CID 3134918) has the molecular formula C23H16N2O5S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
PubChem CID3134918
Molecular FormulaC23H16N2O5S2
Molecular Weight464.52 g/mol
Exact Mass464.05
IUPAC Name2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)cc1
InChIInChI=1S/C23H16N2O5S2/c26-20(16-3-1-2-4-17(16)22(29)30)24-15-9-10-18-19(11-15)32-23(25-18)31-12-13-5-7-14(8-6-13)21(27)28/h1-11H,12H2,(H,24,26)(H,27,28)(H,29,30)
InChIKeyXGFFMESCQNUWFZ-UHFFFAOYSA-N
XLogP5.24
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic 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-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid (CID 3134918) is 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)cc1.
What is the InChIKey of 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid?
The InChIKey is XGFFMESCQNUWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5S2/c26-20(16-3-1-2-4-17(16)22(29)30)24-15-9-10-18-19(11-15)32-23(25-18)31-12-13-5-7-14(8-6-13)21(27)28/h1-11H,12H2,(H,24,26)(H,27,28)(H,29,30).
What are the key properties of 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid?
2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid has a molecular weight of 464.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 3134918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).