(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H20N2O2S3 — CID 6534956

About (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6534956) has the molecular formula C27H20N2O2S3 and a molecular weight of 500.67 g/mol. Its IUPAC name is (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6534956
• Molecular Formula: C27H20N2O2S3
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.07
• IUPAC Name: (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(/C=C1\SC(=S)N(CC(=O)N2c3ccccc3Sc3ccccc32)C1=O)=C\c1ccccc1
• InChI: InChI=1S/C27H20N2O2S3/c1-18(15-19-9-3-2-4-10-19)16-24-26(31)28(27(32)34-24)17-25(30)29-20-11-5-7-13-22(20)33-23-14-8-6-12-21(23)29/h2-16H,17H2,1H3/b18-15+,24-16-
• InChIKey: ZGWRLNRAYFGVFV-SKTVKQIFSA-N
• XLogP: 6.66
• TPSA: 40.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6534956) is (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(/C=C1\SC(=S)N(CC(=O)N2c3ccccc3Sc3ccccc32)C1=O)=C\c1ccccc1.

What is the InChIKey of (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZGWRLNRAYFGVFV-SKTVKQIFSA-N. The full InChI is InChI=1S/C27H20N2O2S3/c1-18(15-19-9-3-2-4-10-19)16-24-26(31)28(27(32)34-24)17-25(30)29-20-11-5-7-13-22(20)33-23-14-8-6-12-21(23)29/h2-16H,17H2,1H3/b18-15+,24-16-.

What are the key properties of (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 500.67 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6534956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).