4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

C31H25N3O4S2 — CID 19713316

About 4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 19713316) has the molecular formula C31H25N3O4S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is 4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
• PubChem CID: 19713316
• Molecular Formula: C31H25N3O4S2
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.13
• IUPAC Name: 4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c2ccccc2)cc1
• InChI: InChI=1S/C31H25N3O4S2/c35-27(16-17-28(36)37)32-24-12-14-25(15-13-24)40-29(21-7-2-1-3-8-21)30(38)34-31-33-26(19-39-31)23-11-10-20-6-4-5-9-22(20)18-23/h1-15,18-19,29H,16-17H2,(H,32,35)(H,36,37)(H,33,34,38)
• InChIKey: CDCVRVMAERXKES-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?

The IUPAC name of 4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (CID 19713316) is 4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c2ccccc2)cc1.

What is the InChIKey of 4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?

The InChIKey is CDCVRVMAERXKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O4S2/c35-27(16-17-28(36)37)32-24-12-14-25(15-13-24)40-29(21-7-2-1-3-8-21)30(38)34-31-33-26(19-39-31)23-11-10-20-6-4-5-9-22(20)18-23/h1-15,18-19,29H,16-17H2,(H,32,35)(H,36,37)(H,33,34,38).

What are the key properties of 4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?

4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 567.69 g/mol, XLogP of 7.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 19713316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).