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

C36H32N4O5S2 — CID 22192122

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

N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192122) has the molecular formula C36H32N4O5S2 and a molecular weight of 664.81 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192122
• Molecular Formula: C36H32N4O5S2
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.18
• IUPAC Name: N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4cccc(OC)c4)NC(=O)c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C36H32N4O5S2/c1-3-45-28-16-12-25(13-17-28)32-22-47-36(39-32)40-33(41)23-46-30-18-14-27(15-19-30)37-35(43)31(21-24-8-7-11-29(20-24)44-2)38-34(42)26-9-5-4-6-10-26/h4-22H,3,23H2,1-2H3,(H,37,43)(H,38,42)(H,39,40,41)/b31-21-
• InChIKey: OHKMMNKSGIVAEY-YQYKVWLJSA-N
• XLogP: 7.36
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
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-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22192122) is N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4cccc(OC)c4)NC(=O)c4ccccc4)cc3)n2)cc1.

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

The InChIKey is OHKMMNKSGIVAEY-YQYKVWLJSA-N. The full InChI is InChI=1S/C36H32N4O5S2/c1-3-45-28-16-12-25(13-17-28)32-22-47-36(39-32)40-33(41)23-46-30-18-14-27(15-19-30)37-35(43)31(21-24-8-7-11-29(20-24)44-2)38-34(42)26-9-5-4-6-10-26/h4-22H,3,23H2,1-2H3,(H,37,43)(H,38,42)(H,39,40,41)/b31-21-.

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

N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 664.81 g/mol, XLogP of 7.36, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).