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

C40H31BrN4O3S2 — CID 19304219

About N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19304219) has the molecular formula C40H31BrN4O3S2 and a molecular weight of 759.75 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19304219
• Molecular Formula: C40H31BrN4O3S2
• Molecular Weight: 759.75 g/mol
• Exact Mass: 758.10
• IUPAC Name: N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C40H31BrN4O3S2/c1-26-15-17-27(18-16-26)23-34(43-37(46)30-11-6-3-7-12-30)38(47)42-32-13-8-14-33(24-32)50-36(29-9-4-2-5-10-29)39(48)45-40-44-35(25-49-40)28-19-21-31(41)22-20-28/h2-25,36H,1H3,(H,42,47)(H,43,46)(H,44,45,48)/b34-23-
• InChIKey: IJSKHIBCBKKUMN-XSVYLIDLSA-N
• XLogP: 9.76
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.75
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19304219) is N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c3ccccc3)c2)cc1.

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

The InChIKey is IJSKHIBCBKKUMN-XSVYLIDLSA-N. The full InChI is InChI=1S/C40H31BrN4O3S2/c1-26-15-17-27(18-16-26)23-34(43-37(46)30-11-6-3-7-12-30)38(47)42-32-13-8-14-33(24-32)50-36(29-9-4-2-5-10-29)39(48)45-40-44-35(25-49-40)28-19-21-31(41)22-20-28/h2-25,36H,1H3,(H,42,47)(H,43,46)(H,44,45,48)/b34-23-.

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

N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 759.75 g/mol, XLogP of 9.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).