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

C36H31N5O5S2 — CID 19304200

About N-[(Z)-1-(4-methylphenyl)-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-[(Z)-1-(4-methylphenyl)-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 19304200) has the molecular formula C36H31N5O5S2 and a molecular weight of 677.81 g/mol. Its IUPAC name is N-[(Z)-1-(4-methylphenyl)-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-[(Z)-1-(4-methylphenyl)-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: 19304200
• Molecular Formula: C36H31N5O5S2
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.18
• IUPAC Name: N-[(Z)-1-(4-methylphenyl)-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: CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C36H31N5O5S2/c1-3-32(35(44)40-36-39-31(22-47-36)26-11-7-13-28(20-26)41(45)46)48-29-14-8-12-27(21-29)37-34(43)30(19-24-17-15-23(2)16-18-24)38-33(42)25-9-5-4-6-10-25/h4-22,32H,3H2,1-2H3,(H,37,43)(H,38,42)(H,39,40,44)/b30-19-
• InChIKey: VELRCDADOLWXQB-FSGOGVSDSA-N
• XLogP: 7.95
• TPSA: 143.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	7.95
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 N-[(Z)-1-(4-methylphenyl)-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-[(Z)-1-(4-methylphenyl)-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 19304200) is N-[(Z)-1-(4-methylphenyl)-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-[(Z)-1-(4-methylphenyl)-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-[(Z)-1-(4-methylphenyl)-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 CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of N-[(Z)-1-(4-methylphenyl)-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 VELRCDADOLWXQB-FSGOGVSDSA-N. The full InChI is InChI=1S/C36H31N5O5S2/c1-3-32(35(44)40-36-39-31(22-47-36)26-11-7-13-28(20-26)41(45)46)48-29-14-8-12-27(21-29)37-34(43)30(19-24-17-15-23(2)16-18-24)38-33(42)25-9-5-4-6-10-25/h4-22,32H,3H2,1-2H3,(H,37,43)(H,38,42)(H,39,40,44)/b30-19-.

What are the key properties of N-[(Z)-1-(4-methylphenyl)-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-[(Z)-1-(4-methylphenyl)-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 677.81 g/mol, XLogP of 7.95, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-methylphenyl)-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 19304200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).