N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H27N5O5S2 — CID 22191538

About N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191538) has the molecular formula C34H27N5O5S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191538
• Molecular Formula: C34H27N5O5S2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.15
• IUPAC Name: N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1sc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)cc2)nc1-c1ccccc1
• InChI: InChI=1S/C34H27N5O5S2/c1-22-31(23-10-4-2-5-11-23)38-34(46-22)37-30(40)21-45-27-18-16-26(17-19-27)35-33(42)28(36-32(41)24-12-6-3-7-13-24)20-25-14-8-9-15-29(25)39(43)44/h2-20H,21H2,1H3,(H,35,42)(H,36,41)(H,37,38,40)/b28-20-
• InChIKey: GRNFHQRCEXSNCL-RRAHZORUSA-N
• XLogP: 7.17
• TPSA: 143.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	7.17
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)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22191538) is N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1sc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)cc2)nc1-c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GRNFHQRCEXSNCL-RRAHZORUSA-N. The full InChI is InChI=1S/C34H27N5O5S2/c1-22-31(23-10-4-2-5-11-23)38-34(46-22)37-30(40)21-45-27-18-16-26(17-19-27)35-33(42)28(36-32(41)24-12-6-3-7-13-24)20-25-14-8-9-15-29(25)39(43)44/h2-20H,21H2,1H3,(H,35,42)(H,36,41)(H,37,38,40)/b28-20-.

What are the key properties of N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 649.75 g/mol, XLogP of 7.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).