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

C30H23N3O4S2 — CID 18898543

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

2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18898543) has the molecular formula C30H23N3O4S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18898543
• Molecular Formula: C30H23N3O4S2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.11
• IUPAC Name: 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: Cc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)c4ccccc4C(=O)O)c3)c3ccccc3)sc2c1
• InChI: InChI=1S/C30H23N3O4S2/c1-18-14-15-24-25(16-18)39-30(32-24)33-28(35)26(19-8-3-2-4-9-19)38-21-11-7-10-20(17-21)31-27(34)22-12-5-6-13-23(22)29(36)37/h2-17,26H,1H3,(H,31,34)(H,36,37)(H,32,33,35)
• InChIKey: FFBIKDSRKLIVIX-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	7.03
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-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18898543) is 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

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

The canonical SMILES for 2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is Cc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)c4ccccc4C(=O)O)c3)c3ccccc3)sc2c1.

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

The InChIKey is FFBIKDSRKLIVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O4S2/c1-18-14-15-24-25(16-18)39-30(32-24)33-28(35)26(19-8-3-2-4-9-19)38-21-11-7-10-20(17-21)31-27(34)22-12-5-6-13-23(22)29(36)37/h2-17,26H,1H3,(H,31,34)(H,36,37)(H,32,33,35).

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

2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 553.67 g/mol, XLogP of 7.03, 8 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-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18898543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).