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

C44H35N3O4S2 — CID 22784427

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

N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22784427) has the molecular formula C44H35N3O4S2 and a molecular weight of 733.92 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-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-ylpropan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22784427
• Molecular Formula: C44H35N3O4S2
• Molecular Weight: 733.92 g/mol
• Exact Mass: 733.21
• IUPAC Name: N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C44H35N3O4S2/c1-30(44(50)47-38-16-8-10-18-40(38)53-41-19-11-9-17-39(41)47)52-36-26-22-34(23-27-36)45-43(49)37(46-42(48)33-14-6-3-7-15-33)28-31-20-24-35(25-21-31)51-29-32-12-4-2-5-13-32/h2-28,30H,29H2,1H3,(H,45,49)(H,46,48)/b37-28-
• InChIKey: DWNFGHSNEFKDRC-FSUXQIQLSA-N
• XLogP: 9.99
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.92
LogP ≤ 5	9.99
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-ylpropan-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-ylpropan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22784427) is N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-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-ylpropan-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-ylpropan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is CC(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-ylpropan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is DWNFGHSNEFKDRC-FSUXQIQLSA-N. The full InChI is InChI=1S/C44H35N3O4S2/c1-30(44(50)47-38-16-8-10-18-40(38)53-41-19-11-9-17-39(41)47)52-36-26-22-34(23-27-36)45-43(49)37(46-42(48)33-14-6-3-7-15-33)28-31-20-24-35(25-21-31)51-29-32-12-4-2-5-13-32/h2-28,30H,29H2,1H3,(H,45,49)(H,46,48)/b37-28-.

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

N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 733.92 g/mol, XLogP of 9.99, 11 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-ylpropan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).