4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

C31H22N4O4S — CID 176771416

About 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771416) has the molecular formula C31H22N4O4S and a molecular weight of 546.61 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176771416
• Molecular Formula: C31H22N4O4S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.14
• IUPAC Name: 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccsn2)cc2ncc(C(=O)c3ccc4ccccc4c3)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H22N4O4S/c1-18(19-6-9-21(10-7-19)31(38)39)33-30(37)26-15-24(25-12-13-40-34-25)16-28-32-17-27(35(26)28)29(36)23-11-8-20-4-2-3-5-22(20)14-23/h2-18H,1H3,(H,33,37)(H,38,39)/t18-/m0/s1
• InChIKey: BDTRWNOTYUDROZ-SFHVURJKSA-N
• XLogP: 6.03
• TPSA: 113.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (CID 176771416) is 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccsn2)cc2ncc(C(=O)c3ccc4ccccc4c3)n12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is BDTRWNOTYUDROZ-SFHVURJKSA-N. The full InChI is InChI=1S/C31H22N4O4S/c1-18(19-6-9-21(10-7-19)31(38)39)33-30(37)26-15-24(25-12-13-40-34-25)16-28-32-17-27(35(26)28)29(36)23-11-8-20-4-2-3-5-22(20)14-23/h2-18H,1H3,(H,33,37)(H,38,39)/t18-/m0/s1.

What are the key properties of 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 546.61 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).