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

C38H36N4O6S2 — CID 19302620

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

N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302620) has the molecular formula C38H36N4O6S2 and a molecular weight of 708.86 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302620
• Molecular Formula: C38H36N4O6S2
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.21
• IUPAC Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(OC)c2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2cccc(OC)c2)cs1
• InChI: InChI=1S/C38H36N4O6S2/c1-5-33(37(45)42-38-41-31(23-49-38)25-14-9-17-28(20-25)46-2)50-29-18-11-16-27(22-29)39-36(44)30(40-35(43)24-12-7-6-8-13-24)21-26-15-10-19-32(47-3)34(26)48-4/h6-23,33H,5H2,1-4H3,(H,39,44)(H,40,43)(H,41,42,45)/b30-21+
• InChIKey: KWJHEBKTAWPMJP-MWAVMZGNSA-N
• XLogP: 7.75
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	7.75
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)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302620) is N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(OC)c2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2cccc(OC)c2)cs1.

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

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

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

N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 708.86 g/mol, XLogP of 7.75, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).