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

C41H33ClN4O4S2 — CID 22191384

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

N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191384) has the molecular formula C41H33ClN4O4S2 and a molecular weight of 745.33 g/mol. Its IUPAC name is N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191384
• Molecular Formula: C41H33ClN4O4S2
• Molecular Weight: 745.33 g/mol
• Exact Mass: 744.16
• IUPAC Name: N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccccc4Cl)NC(=O)c4ccccc4)cc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C41H33ClN4O4S2/c1-2-50-32-21-17-27(18-22-32)36-26-51-41(45-36)46-40(49)37(28-11-5-3-6-12-28)52-33-23-19-31(20-24-33)43-39(48)35(25-30-15-9-10-16-34(30)42)44-38(47)29-13-7-4-8-14-29/h3-26,37H,2H2,1H3,(H,43,48)(H,44,47)(H,45,46,49)/b35-25-
• InChIKey: XNRTXCGFSVHKJO-CKWSZQMZSA-N
• XLogP: 9.74
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.33
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191384) is N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccccc4Cl)NC(=O)c4ccccc4)cc3)c3ccccc3)n2)cc1.

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

The InChIKey is XNRTXCGFSVHKJO-CKWSZQMZSA-N. The full InChI is InChI=1S/C41H33ClN4O4S2/c1-2-50-32-21-17-27(18-22-32)36-26-51-41(45-36)46-40(49)37(28-11-5-3-6-12-28)52-33-23-19-31(20-24-33)43-39(48)35(25-30-15-9-10-16-34(30)42)44-38(47)29-13-7-4-8-14-29/h3-26,37H,2H2,1H3,(H,43,48)(H,44,47)(H,45,46,49)/b35-25-.

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

N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 745.33 g/mol, XLogP of 9.74, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).