N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C37H33N5O6S2 — CID 19303264

About N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19303264) has the molecular formula C37H33N5O6S2 and a molecular weight of 707.83 g/mol. Its IUPAC name is N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19303264
• Molecular Formula: C37H33N5O6S2
• Molecular Weight: 707.83 g/mol
• Exact Mass: 707.19
• IUPAC Name: N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(CC)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2)cc1
• InChI: InChI=1S/C37H33N5O6S2/c1-3-33(36(45)41-37-40-32(23-49-37)26-12-8-14-28(21-26)42(46)47)50-30-15-9-13-27(22-30)38-35(44)31(39-34(43)25-10-6-5-7-11-25)20-24-16-18-29(19-17-24)48-4-2/h5-23,33H,3-4H2,1-2H3,(H,38,44)(H,39,43)(H,40,41,45)/b31-20+
• InChIKey: CAMYAYNLEGWMNT-AJBULDERSA-N
• XLogP: 8.04
• TPSA: 152.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19303264) is N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(CC)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2)cc1.

What is the InChIKey of N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is CAMYAYNLEGWMNT-AJBULDERSA-N. The full InChI is InChI=1S/C37H33N5O6S2/c1-3-33(36(45)41-37-40-32(23-49-37)26-12-8-14-28(21-26)42(46)47)50-30-15-9-13-27(22-30)38-35(44)31(39-34(43)25-10-6-5-7-11-25)20-24-16-18-29(19-17-24)48-4-2/h5-23,33H,3-4H2,1-2H3,(H,38,44)(H,39,43)(H,40,41,45)/b31-20+.

What are the key properties of N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 707.83 g/mol, XLogP of 8.04, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).