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

C35H30N4O5S2 — CID 19321607

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

N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19321607) 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-methyl-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-hydroxy-2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19321607
• 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-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(O)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2nc(C)cs2)c2ccccc2)c1
• InChI: InChI=1S/C35H30N4O5S2/c1-22-21-45-35(36-22)39-34(43)31(23-10-5-3-6-11-23)46-28-15-9-14-26(19-28)37-33(42)29(38-32(41)24-12-7-4-8-13-24)18-25-16-17-27(40)20-30(25)44-2/h3-21,31,40H,1-2H3,(H,37,42)(H,38,41)(H,36,39,43)/b29-18+
• InChIKey: UNBRELVOQCLOBE-RDRPBHBLSA-N
• XLogP: 7.05
• 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	7.05
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-methyl-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-hydroxy-2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19321607) is N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(4-methyl-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-hydroxy-2-methoxyphenyl)-3-[3-[2-[(4-methyl-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-hydroxy-2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cc(O)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2nc(C)cs2)c2ccccc2)c1.

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

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

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

N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 650.78 g/mol, XLogP of 7.05, 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-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).