N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C36H32N4O4S2 — CID 19303019

About N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19303019) has the molecular formula C36H32N4O4S2 and a molecular weight of 648.81 g/mol. Its IUPAC name is N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19303019
• Molecular Formula: C36H32N4O4S2
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.19
• IUPAC Name: N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2nc(-c3ccccc3)c(C)s2)c1
• InChI: InChI=1S/C36H32N4O4S2/c1-23-32(25-13-6-4-7-14-25)39-36(46-23)40-33(41)24(2)45-29-19-12-18-28(22-29)37-35(43)30(21-27-17-10-11-20-31(27)44-3)38-34(42)26-15-8-5-9-16-26/h4-22,24H,1-3H3,(H,37,43)(H,38,42)(H,39,40,41)/b30-21+
• InChIKey: MYKNOMUDYKFZNS-MWAVMZGNSA-N
• XLogP: 7.66
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19303019) is N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2nc(-c3ccccc3)c(C)s2)c1.

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

The InChIKey is MYKNOMUDYKFZNS-MWAVMZGNSA-N. The full InChI is InChI=1S/C36H32N4O4S2/c1-23-32(25-13-6-4-7-14-25)39-36(46-23)40-33(41)24(2)45-29-19-12-18-28(22-29)37-35(43)30(21-27-17-10-11-20-31(27)44-3)38-34(42)26-15-8-5-9-16-26/h4-22,24H,1-3H3,(H,37,43)(H,38,42)(H,39,40,41)/b30-21+.

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

N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 648.81 g/mol, XLogP of 7.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).