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

C38H30N4O4S2 — CID 22192420

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

N-[(Z)-1-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192420) has the molecular formula C38H30N4O4S2 and a molecular weight of 670.82 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-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-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192420
• Molecular Formula: C38H30N4O4S2
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.17
• IUPAC Name: N-[(Z)-1-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1sc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2)c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/C38H30N4O4S2/c1-25-33(26-12-5-2-6-13-26)41-38(47-25)42-37(45)34(27-14-7-3-8-15-27)48-31-21-19-29(20-22-31)39-36(44)32(24-30-18-11-23-46-30)40-35(43)28-16-9-4-10-17-28/h2-24,34H,1H3,(H,39,44)(H,40,43)(H,41,42,45)/b32-24-
• InChIKey: VYHNYENOLKPQIR-TZHWMEPESA-N
• XLogP: 8.59
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	8.59
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-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-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-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22192420) is N-[(Z)-1-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-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-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-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-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1sc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2)c2ccccc2)nc1-c1ccccc1.

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

The InChIKey is VYHNYENOLKPQIR-TZHWMEPESA-N. The full InChI is InChI=1S/C38H30N4O4S2/c1-25-33(26-12-5-2-6-13-26)41-38(47-25)42-37(45)34(27-14-7-3-8-15-27)48-31-21-19-29(20-22-31)39-36(44)32(24-30-18-11-23-46-30)40-35(43)28-16-9-4-10-17-28/h2-24,34H,1H3,(H,39,44)(H,40,43)(H,41,42,45)/b32-24-.

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

N-[(Z)-1-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 670.82 g/mol, XLogP of 8.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).