2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C24H19N3O4S2 — CID 18898507

About 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18898507) has the molecular formula C24H19N3O4S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18898507
• Molecular Formula: C24H19N3O4S2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.08
• IUPAC Name: 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: Cc1ccc2nc(NC(=O)CSc3cccc(NC(=O)c4ccccc4C(=O)O)c3)sc2c1
• InChI: InChI=1S/C24H19N3O4S2/c1-14-9-10-19-20(11-14)33-24(26-19)27-21(28)13-32-16-6-4-5-15(12-16)25-22(29)17-7-2-3-8-18(17)23(30)31/h2-12H,13H2,1H3,(H,25,29)(H,30,31)(H,26,27,28)
• InChIKey: SCGWGXFUHVHIHI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18898507) is 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is Cc1ccc2nc(NC(=O)CSc3cccc(NC(=O)c4ccccc4C(=O)O)c3)sc2c1.

What is the InChIKey of 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is SCGWGXFUHVHIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S2/c1-14-9-10-19-20(11-14)33-24(26-19)27-21(28)13-32-16-6-4-5-15(12-16)25-22(29)17-7-2-3-8-18(17)23(30)31/h2-12H,13H2,1H3,(H,25,29)(H,30,31)(H,26,27,28).

What are the key properties of 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 477.57 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18898507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).