N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C42H34Cl2N4O6S2 — CID 22193001

About N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22193001) has the molecular formula C42H34Cl2N4O6S2 and a molecular weight of 825.80 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22193001
• Molecular Formula: C42H34Cl2N4O6S2
• Molecular Weight: 825.80 g/mol
• Exact Mass: 824.13
• IUPAC Name: N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c2ccccc2)cc1
• InChI: InChI=1S/C42H34Cl2N4O6S2/c1-52-35-23-37(54-3)36(53-2)21-27(35)20-33(46-39(49)26-12-8-5-9-13-26)40(50)45-29-15-17-30(18-16-29)56-38(25-10-6-4-7-11-25)41(51)48-42-47-34(24-55-42)31-19-14-28(43)22-32(31)44/h4-24,38H,1-3H3,(H,45,50)(H,46,49)(H,47,48,51)/b33-20-
• InChIKey: PJWPFGBERFCUTJ-UCMJSZAQSA-N
• XLogP: 10.02
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.80
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	3
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-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22193001) is N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is PJWPFGBERFCUTJ-UCMJSZAQSA-N. The full InChI is InChI=1S/C42H34Cl2N4O6S2/c1-52-35-23-37(54-3)36(53-2)21-27(35)20-33(46-39(49)26-12-8-5-9-13-26)40(50)45-29-15-17-30(18-16-29)56-38(25-10-6-4-7-11-25)41(51)48-42-47-34(24-55-42)31-19-14-28(43)22-32(31)44/h4-24,38H,1-3H3,(H,45,50)(H,46,49)(H,47,48,51)/b33-20-.

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

N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 825.80 g/mol, XLogP of 10.02, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).