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

C29H24N2O2S3 — CID 6531700

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

(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6531700) has the molecular formula C29H24N2O2S3 and a molecular weight of 528.72 g/mol. Its IUPAC name is (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6531700
• Molecular Formula: C29H24N2O2S3
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.10
• IUPAC Name: (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(/C=C1\SC(=S)N(CCCC(=O)N2c3ccccc3Sc3ccccc32)C1=O)=C\c1ccccc1
• InChI: InChI=1S/C29H24N2O2S3/c1-20(18-21-10-3-2-4-11-21)19-26-28(33)30(29(34)36-26)17-9-16-27(32)31-22-12-5-7-14-24(22)35-25-15-8-6-13-23(25)31/h2-8,10-15,18-19H,9,16-17H2,1H3/b20-18+,26-19-
• InChIKey: LNZAEJSFOUMGRT-YREFIWLBSA-N
• XLogP: 7.44
• TPSA: 40.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	7.44
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-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6531700) is (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is LNZAEJSFOUMGRT-YREFIWLBSA-N. The full InChI is InChI=1S/C29H24N2O2S3/c1-20(18-21-10-3-2-4-11-21)19-26-28(33)30(29(34)36-26)17-9-16-27(32)31-22-12-5-7-14-24(22)35-25-15-8-6-13-23(25)31/h2-8,10-15,18-19H,9,16-17H2,1H3/b20-18+,26-19-.

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

(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 528.72 g/mol, XLogP of 7.44, 6 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-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6531700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).