N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C43H39N5O3S2 — CID 19302930

About N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302930) has the molecular formula C43H39N5O3S2 and a molecular weight of 737.95 g/mol. Its IUPAC name is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302930
• Molecular Formula: C43H39N5O3S2
• Molecular Weight: 737.95 g/mol
• Exact Mass: 737.25
• IUPAC Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(-c2nc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4ccc(N(C)C)cc4)NC(=O)c4ccccc4)c3)c3ccccc3)sc2C)cc1
• InChI: InChI=1S/C43H39N5O3S2/c1-28-18-22-31(23-19-28)38-29(2)52-43(46-38)47-42(51)39(32-12-7-5-8-13-32)53-36-17-11-16-34(27-36)44-41(50)37(45-40(49)33-14-9-6-10-15-33)26-30-20-24-35(25-21-30)48(3)4/h5-27,39H,1-4H3,(H,44,50)(H,45,49)(H,46,47,51)/b37-26+
• InChIKey: LOHZKXYCWAVKIW-AVLPFNLUSA-N
• XLogP: 9.37
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.95
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302930) is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(-c2nc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4ccc(N(C)C)cc4)NC(=O)c4ccccc4)c3)c3ccccc3)sc2C)cc1.

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

The InChIKey is LOHZKXYCWAVKIW-AVLPFNLUSA-N. The full InChI is InChI=1S/C43H39N5O3S2/c1-28-18-22-31(23-19-28)38-29(2)52-43(46-38)47-42(51)39(32-12-7-5-8-13-32)53-36-17-11-16-34(27-36)44-41(50)37(45-40(49)33-14-9-6-10-15-33)26-30-20-24-35(25-21-30)48(3)4/h5-27,39H,1-4H3,(H,44,50)(H,45,49)(H,46,47,51)/b37-26+.

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

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 737.95 g/mol, XLogP of 9.37, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).