N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C43H38N4O5S2 — CID 22191773

About N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191773) has the molecular formula C43H38N4O5S2 and a molecular weight of 754.93 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-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-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191773
• Molecular Formula: C43H38N4O5S2
• Molecular Weight: 754.93 g/mol
• Exact Mass: 754.23
• IUPAC Name: N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3nc(-c4ccc(C)cc4)c(C)s3)c3ccccc3)cc2)c1OC
• InChI: InChI=1S/C43H38N4O5S2/c1-27-18-20-29(21-19-27)37-28(2)53-43(46-37)47-42(50)39(30-12-7-5-8-13-30)54-34-24-22-33(23-25-34)44-41(49)35(45-40(48)31-14-9-6-10-15-31)26-32-16-11-17-36(51-3)38(32)52-4/h5-26,39H,1-4H3,(H,44,49)(H,45,48)(H,46,47,50)/b35-26-
• InChIKey: RPOSMZFPFZOZKC-JYUHDHNASA-N
• XLogP: 9.33
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.93
LogP ≤ 5	9.33
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)-1-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-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-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191773) is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-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-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-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-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3nc(-c4ccc(C)cc4)c(C)s3)c3ccccc3)cc2)c1OC.

What is the InChIKey of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RPOSMZFPFZOZKC-JYUHDHNASA-N. The full InChI is InChI=1S/C43H38N4O5S2/c1-27-18-20-29(21-19-27)37-28(2)53-43(46-37)47-42(50)39(30-12-7-5-8-13-30)54-34-24-22-33(23-25-34)44-41(49)35(45-40(48)31-14-9-6-10-15-31)26-32-16-11-17-36(51-3)38(32)52-4/h5-26,39H,1-4H3,(H,44,49)(H,45,48)(H,46,47,50)/b35-26-.

What are the key properties of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 754.93 g/mol, XLogP of 9.33, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).