N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide

C42H33N3O3S2 — CID 22784208

About N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22784208) has the molecular formula C42H33N3O3S2 and a molecular weight of 691.88 g/mol. Its IUPAC name is N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22784208
• Molecular Formula: C42H33N3O3S2
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.20
• IUPAC Name: N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1ccc(NC(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C42H33N3O3S2/c1-2-37(42(48)45-35-19-8-10-21-38(35)50-39-22-11-9-20-36(39)45)49-32-25-23-31(24-26-32)43-41(47)34(44-40(46)29-14-4-3-5-15-29)27-30-17-12-16-28-13-6-7-18-33(28)30/h3-27,37H,2H2,1H3,(H,43,47)(H,44,46)/b34-27-
• InChIKey: DCDLKGSHRUTEIX-YLHCSOALSA-N
• XLogP: 9.95
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22784208) is N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1ccc(NC(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21.

What is the InChIKey of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is DCDLKGSHRUTEIX-YLHCSOALSA-N. The full InChI is InChI=1S/C42H33N3O3S2/c1-2-37(42(48)45-35-19-8-10-21-38(35)50-39-22-11-9-20-36(39)45)49-32-25-23-31(24-26-32)43-41(47)34(44-40(46)29-14-4-3-5-15-29)27-30-17-12-16-28-13-6-7-18-33(28)30/h3-27,37H,2H2,1H3,(H,43,47)(H,44,46)/b34-27-.

What are the key properties of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 691.88 g/mol, XLogP of 9.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).