N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C38H36N4O6S2 — CID 19304334

About N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19304334) has the molecular formula C38H36N4O6S2 and a molecular weight of 708.86 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19304334
• Molecular Formula: C38H36N4O6S2
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.21
• IUPAC Name: N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccc(C)cc4)c(C)s3)c2)cc(OC)c1OC
• InChI: InChI=1S/C38H36N4O6S2/c1-23-14-16-26(17-15-23)34-24(2)50-38(42-34)41-33(43)22-49-29-13-9-12-28(21-29)39-37(45)30(40-36(44)27-10-7-6-8-11-27)18-25-19-31(46-3)35(48-5)32(20-25)47-4/h6-21H,22H2,1-5H3,(H,39,45)(H,40,44)(H,41,42,43)/b30-18+
• InChIKey: KBTPCORNVYDYFJ-UXHLAJHPSA-N
• XLogP: 7.59
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19304334) is N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccc(C)cc4)c(C)s3)c2)cc(OC)c1OC.

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

The InChIKey is KBTPCORNVYDYFJ-UXHLAJHPSA-N. The full InChI is InChI=1S/C38H36N4O6S2/c1-23-14-16-26(17-15-23)34-24(2)50-38(42-34)41-33(43)22-49-29-13-9-12-28(21-29)39-37(45)30(40-36(44)27-10-7-6-8-11-27)18-25-19-31(46-3)35(48-5)32(20-25)47-4/h6-21H,22H2,1-5H3,(H,39,45)(H,40,44)(H,41,42,43)/b30-18+.

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

N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 708.86 g/mol, XLogP of 7.59, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).