(E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C27H20N4O6S2 — CID 18895389

About (E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18895389) has the molecular formula C27H20N4O6S2 and a molecular weight of 560.61 g/mol. Its IUPAC name is (E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
• PubChem CID: 18895389
• Molecular Formula: C27H20N4O6S2
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.08
• IUPAC Name: (E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
• SMILES: O=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)c1
• InChI: InChI=1S/C27H20N4O6S2/c32-23(12-13-24(33)34)28-19-9-5-11-21(15-19)39-25(17-6-2-1-3-7-17)26(35)30-27-29-22(16-38-27)18-8-4-10-20(14-18)31(36)37/h1-16,25H,(H,28,32)(H,33,34)(H,29,30,35)/b13-12+
• InChIKey: PLDAXAGTWOHASQ-OUKQBFOZSA-N
• XLogP: 5.77
• TPSA: 151.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18895389) is (E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

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

The canonical SMILES for (E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)c1.

What is the InChIKey of (E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?

The InChIKey is PLDAXAGTWOHASQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H20N4O6S2/c32-23(12-13-24(33)34)28-19-9-5-11-21(15-19)39-25(17-6-2-1-3-7-17)26(35)30-27-29-22(16-38-27)18-8-4-10-20(14-18)31(36)37/h1-16,25H,(H,28,32)(H,33,34)(H,29,30,35)/b13-12+.

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

(E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 560.61 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18895389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).