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

C36H32N4O6S2 — CID 19304611

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

N-[(E)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19304611) has the molecular formula C36H32N4O6S2 and a molecular weight of 680.81 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19304611
• Molecular Formula: C36H32N4O6S2
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.18
• IUPAC Name: N-[(E)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(-c2csc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4ccc(O)cc4OC)NC(=O)c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C36H32N4O6S2/c1-3-46-28-16-13-23(14-17-28)31-21-48-36(39-31)40-33(42)22-47-29-11-7-10-26(19-29)37-35(44)30(38-34(43)24-8-5-4-6-9-24)18-25-12-15-27(41)20-32(25)45-2/h4-21,41H,3,22H2,1-2H3,(H,37,44)(H,38,43)(H,39,40,42)/b30-18+
• InChIKey: AAEYREGCBYYMQL-UXHLAJHPSA-N
• XLogP: 7.06
• TPSA: 138.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
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-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19304611) is N-[(E)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(-c2csc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4ccc(O)cc4OC)NC(=O)c4ccccc4)c3)n2)cc1.

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

The InChIKey is AAEYREGCBYYMQL-UXHLAJHPSA-N. The full InChI is InChI=1S/C36H32N4O6S2/c1-3-46-28-16-13-23(14-17-28)31-21-48-36(39-31)40-33(42)22-47-29-11-7-10-26(19-29)37-35(44)30(38-34(43)24-8-5-4-6-9-24)18-25-12-15-27(41)20-32(25)45-2/h4-21,41H,3,22H2,1-2H3,(H,37,44)(H,38,43)(H,39,40,42)/b30-18+.

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

N-[(E)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 680.81 g/mol, XLogP of 7.06, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).