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

C45H37N3O4S2 — CID 22784428

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

N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22784428) has the molecular formula C45H37N3O4S2 and a molecular weight of 747.94 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22784428
• Molecular Formula: C45H37N3O4S2
• Molecular Weight: 747.94 g/mol
• Exact Mass: 747.22
• IUPAC Name: N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C45H37N3O4S2/c1-2-40(45(51)48-38-17-9-11-19-41(38)54-42-20-12-10-18-39(42)48)53-36-27-23-34(24-28-36)46-44(50)37(47-43(49)33-15-7-4-8-16-33)29-31-21-25-35(26-22-31)52-30-32-13-5-3-6-14-32/h3-29,40H,2,30H2,1H3,(H,46,50)(H,47,49)/b37-29-
• InChIKey: HVTAMPDREXJNSQ-GPFIVKHLSA-N
• XLogP: 10.38
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.94
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	2
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)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22784428) is N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21.

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

The InChIKey is HVTAMPDREXJNSQ-GPFIVKHLSA-N. The full InChI is InChI=1S/C45H37N3O4S2/c1-2-40(45(51)48-38-17-9-11-19-41(38)54-42-20-12-10-18-39(42)48)53-36-27-23-34(24-28-36)46-44(50)37(47-43(49)33-15-7-4-8-16-33)29-31-21-25-35(26-22-31)52-30-32-13-5-3-6-14-32/h3-29,40H,2,30H2,1H3,(H,46,50)(H,47,49)/b37-29-.

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

N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 747.94 g/mol, XLogP of 10.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).