N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide

C40H35N3O5S2 — CID 22783968

About N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22783968) has the molecular formula C40H35N3O5S2 and a molecular weight of 701.87 g/mol. Its IUPAC name is N-[(Z)-1-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22783968
• Molecular Formula: C40H35N3O5S2
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.20
• IUPAC Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-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/c2cc(OC)ccc2OC)NC(=O)c2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C40H35N3O5S2/c1-4-35(40(46)43-32-14-8-10-16-36(32)50-37-17-11-9-15-33(37)43)49-30-21-18-28(19-22-30)41-39(45)31(42-38(44)26-12-6-5-7-13-26)25-27-24-29(47-2)20-23-34(27)48-3/h5-25,35H,4H2,1-3H3,(H,41,45)(H,42,44)/b31-25-
• InChIKey: PLTVPSWAXFNIRB-GDWJVWIDSA-N
• XLogP: 8.81
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22783968) is N-[(Z)-1-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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/c2cc(OC)ccc2OC)NC(=O)c2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21.

What is the InChIKey of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is PLTVPSWAXFNIRB-GDWJVWIDSA-N. The full InChI is InChI=1S/C40H35N3O5S2/c1-4-35(40(46)43-32-14-8-10-16-36(32)50-37-17-11-9-15-33(37)43)49-30-21-18-28(19-22-30)41-39(45)31(42-38(44)26-12-6-5-7-13-26)25-27-24-29(47-2)20-23-34(27)48-3/h5-25,35H,4H2,1-3H3,(H,41,45)(H,42,44)/b31-25-.

What are the key properties of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 701.87 g/mol, XLogP of 8.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).