4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid

C33H25N3O3S — CID 176772622

About 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772622) has the molecular formula C33H25N3O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772622
• Molecular Formula: C33H25N3O3S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.16
• IUPAC Name: 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccccc2)cc2snc(Cc3ccc4cccnc4c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H25N3O3S/c1-20(22-11-13-25(14-12-22)33(38)39)35-32(37)27-18-26(23-6-3-2-4-7-23)19-30-31(27)29(36-40-30)17-21-9-10-24-8-5-15-34-28(24)16-21/h2-16,18-20H,17H2,1H3,(H,35,37)(H,38,39)/t20-/m0/s1
• InChIKey: NPUUDRFXGQUZIM-FQEVSTJZSA-N
• XLogP: 7.29
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid (CID 176772622) is 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccccc2)cc2snc(Cc3ccc4cccnc4c3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is NPUUDRFXGQUZIM-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H25N3O3S/c1-20(22-11-13-25(14-12-22)33(38)39)35-32(37)27-18-26(23-6-3-2-4-7-23)19-30-31(27)29(36-40-30)17-21-9-10-24-8-5-15-34-28(24)16-21/h2-16,18-20H,17H2,1H3,(H,35,37)(H,38,39)/t20-/m0/s1.

What are the key properties of 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 543.65 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).