2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid

C24H20ClN3O3S — CID 11496402

About 2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid

2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid (PubChem CID 11496402) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid
• PubChem CID: 11496402
• Molecular Formula: C24H20ClN3O3S
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.09
• IUPAC Name: 2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid
• SMILES: CC(C)(NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C24H20ClN3O3S/c1-24(2,22(30)31)28-21(29)16-5-3-14(4-6-16)15-7-10-18(11-8-15)26-23-27-19-12-9-17(25)13-20(19)32-23/h3-13H,1-2H3,(H,26,27)(H,28,29)(H,30,31)
• InChIKey: BOWSHSRPZLKXDF-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid (CID 11496402) is 2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid?

The InChIKey is BOWSHSRPZLKXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/c1-24(2,22(30)31)28-21(29)16-5-3-14(4-6-16)15-7-10-18(11-8-15)26-23-27-19-12-9-17(25)13-20(19)32-23/h3-13H,1-2H3,(H,26,27)(H,28,29)(H,30,31).

What are the key properties of 2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid?

2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid has a molecular weight of 465.96 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 11496402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).