N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C35H30N4O5S2 — CID 19304620

About N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19304620) has the molecular formula C35H30N4O5S2 and a molecular weight of 650.78 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19304620
• Molecular Formula: C35H30N4O5S2
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.17
• IUPAC Name: N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(O)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1
• InChI: InChI=1S/C35H30N4O5S2/c1-22-11-13-23(14-12-22)30-20-46-35(38-30)39-32(41)21-45-28-10-6-9-26(18-28)36-34(43)29(37-33(42)24-7-4-3-5-8-24)17-25-15-16-27(40)19-31(25)44-2/h3-20,40H,21H2,1-2H3,(H,36,43)(H,37,42)(H,38,39,41)/b29-17+
• InChIKey: SEJUXPUZLFLBHB-STBIYBPSSA-N
• XLogP: 6.97
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19304620) is N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cc(O)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1.

What is the InChIKey of N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SEJUXPUZLFLBHB-STBIYBPSSA-N. The full InChI is InChI=1S/C35H30N4O5S2/c1-22-11-13-23(14-12-22)30-20-46-35(38-30)39-32(41)21-45-28-10-6-9-26(18-28)36-34(43)29(37-33(42)24-7-4-3-5-8-24)17-25-15-16-27(40)19-31(25)44-2/h3-20,40H,21H2,1-2H3,(H,36,43)(H,37,42)(H,38,39,41)/b29-17+.

What are the key properties of N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 650.78 g/mol, XLogP of 6.97, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).