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

C41H34N4O5S2 — CID 22193101

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

N-[(Z)-3-[4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22193101) has the molecular formula C41H34N4O5S2 and a molecular weight of 726.88 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22193101
• Molecular Formula: C41H34N4O5S2
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.20
• IUPAC Name: N-[(Z)-3-[4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cccc(-c2csc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4ccc(OCc5ccccc5)cc4)NC(=O)c4ccccc4)cc3)n2)c1
• InChI: InChI=1S/C41H34N4O5S2/c1-49-34-14-8-13-31(24-34)37-26-52-41(44-37)45-38(46)27-51-35-21-17-32(18-22-35)42-40(48)36(43-39(47)30-11-6-3-7-12-30)23-28-15-19-33(20-16-28)50-25-29-9-4-2-5-10-29/h2-24,26H,25,27H2,1H3,(H,42,48)(H,43,47)(H,44,45,46)/b36-23-
• InChIKey: ZWTVJWTVMYJZNL-GMEAVFFOSA-N
• XLogP: 8.54
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	8.54
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-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22193101) is N-[(Z)-3-[4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cccc(-c2csc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4ccc(OCc5ccccc5)cc4)NC(=O)c4ccccc4)cc3)n2)c1.

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

The InChIKey is ZWTVJWTVMYJZNL-GMEAVFFOSA-N. The full InChI is InChI=1S/C41H34N4O5S2/c1-49-34-14-8-13-31(24-34)37-26-52-41(44-37)45-38(46)27-51-35-21-17-32(18-22-35)42-40(48)36(43-39(47)30-11-6-3-7-12-30)23-28-15-19-33(20-16-28)50-25-29-9-4-2-5-10-29/h2-24,26H,25,27H2,1H3,(H,42,48)(H,43,47)(H,44,45,46)/b36-23-.

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

N-[(Z)-3-[4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 726.88 g/mol, XLogP of 8.54, 14 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-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).