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

C39H38N4O7S2 — CID 19304277

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

N-[(E)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19304277) has the molecular formula C39H38N4O7S2 and a molecular weight of 738.89 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19304277
• Molecular Formula: C39H38N4O7S2
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.22
• IUPAC Name: N-[(E)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccccc2OC)cs1
• InChI: InChI=1S/C39H38N4O7S2/c1-6-35(38(46)43-39-42-30(23-51-39)28-17-10-11-18-31(28)47-2)52-27-16-12-15-26(21-27)40-37(45)29(41-36(44)24-13-8-7-9-14-24)19-25-20-33(49-4)34(50-5)22-32(25)48-3/h7-23,35H,6H2,1-5H3,(H,40,45)(H,41,44)(H,42,43,46)/b29-19+
• InChIKey: LEYLNMZPRGTPOG-VUTHCHCSSA-N
• XLogP: 7.76
• TPSA: 137.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19304277) is N-[(E)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccccc2OC)cs1.

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

The InChIKey is LEYLNMZPRGTPOG-VUTHCHCSSA-N. The full InChI is InChI=1S/C39H38N4O7S2/c1-6-35(38(46)43-39-42-30(23-51-39)28-17-10-11-18-31(28)47-2)52-27-16-12-15-26(21-27)40-37(45)29(41-36(44)24-13-8-7-9-14-24)19-25-20-33(49-4)34(50-5)22-32(25)48-3/h7-23,35H,6H2,1-5H3,(H,40,45)(H,41,44)(H,42,43,46)/b29-19+.

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

N-[(E)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 738.89 g/mol, XLogP of 7.76, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).