N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C34H28N4O3S2 — CID 22192826

About N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22192826) has the molecular formula C34H28N4O3S2 and a molecular weight of 604.76 g/mol. Its IUPAC name is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22192826
• Molecular Formula: C34H28N4O3S2
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.16
• IUPAC Name: N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
• InChI: InChI=1S/C34H28N4O3S2/c1-23-10-8-9-15-26(23)20-29(36-32(40)25-13-6-3-7-14-25)33(41)35-27-16-18-28(19-17-27)42-22-31(39)38-34-37-30(21-43-34)24-11-4-2-5-12-24/h2-21H,22H2,1H3,(H,35,41)(H,36,40)(H,37,38,39)/b29-20-
• InChIKey: OGLLTKUKLBFCGI-BRPDVVIDSA-N
• XLogP: 7.26
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22192826) is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccccc3)cs2)cc1.

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

The InChIKey is OGLLTKUKLBFCGI-BRPDVVIDSA-N. The full InChI is InChI=1S/C34H28N4O3S2/c1-23-10-8-9-15-26(23)20-29(36-32(40)25-13-6-3-7-14-25)33(41)35-27-16-18-28(19-17-27)42-22-31(39)38-34-37-30(21-43-34)24-11-4-2-5-12-24/h2-21H,22H2,1H3,(H,35,41)(H,36,40)(H,37,38,39)/b29-20-.

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

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 604.76 g/mol, XLogP of 7.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).