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

C34H27N5O5S2 — CID 19319303

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

N-[(E)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319303) has the molecular formula C34H27N5O5S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319303
• Molecular Formula: C34H27N5O5S2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.15
• IUPAC Name: N-[(E)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1csc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)c2)c2ccccc2)n1
• InChI: InChI=1S/C34H27N5O5S2/c1-22-21-45-34(35-22)38-33(42)30(23-11-4-2-5-12-23)46-27-17-10-16-26(20-27)36-32(41)28(37-31(40)24-13-6-3-7-14-24)19-25-15-8-9-18-29(25)39(43)44/h2-21,30H,1H3,(H,36,41)(H,37,40)(H,35,38,42)/b28-19+
• InChIKey: YXPIGGSRMWZPTA-TURZUDJPSA-N
• XLogP: 7.24
• 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	7.24
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-[(E)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19319303) is N-[(E)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1csc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)c2)c2ccccc2)n1.

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

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

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

N-[(E)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 649.75 g/mol, XLogP of 7.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).