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

C32H23N3O4S — CID 176772813

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

4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772813) has the molecular formula C32H23N3O4S and a molecular weight of 545.62 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772813
• Molecular Formula: C32H23N3O4S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.14
• IUPAC Name: 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccsn2)cc2ccc(C(=O)c3ccc4ccccc4c3)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H23N3O4S/c1-19(20-6-9-22(10-7-20)32(38)39)33-31(37)29-18-25(27-14-15-40-34-27)17-26-12-13-28(35(26)29)30(36)24-11-8-21-4-2-3-5-23(21)16-24/h2-19H,1H3,(H,33,37)(H,38,39)/t19-/m0/s1
• InChIKey: CUMWNSQHTVXNOT-IBGZPJMESA-N
• XLogP: 6.64
• TPSA: 100.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid (CID 176772813) is 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)indolizine-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)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccsn2)cc2ccc(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)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is CUMWNSQHTVXNOT-IBGZPJMESA-N. The full InChI is InChI=1S/C32H23N3O4S/c1-19(20-6-9-22(10-7-20)32(38)39)33-31(37)29-18-25(27-14-15-40-34-27)17-26-12-13-28(35(26)29)30(36)24-11-8-21-4-2-3-5-23(21)16-24/h2-19H,1H3,(H,33,37)(H,38,39)/t19-/m0/s1.

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

4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 545.62 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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)indolizine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).