5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H15ClN2O2S3 — CID 4306293

About 5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4306293) has the molecular formula C24H15ClN2O2S3 and a molecular weight of 495.05 g/mol. Its IUPAC name is 5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4306293
• Molecular Formula: C24H15ClN2O2S3
• Molecular Weight: 495.05 g/mol
• Exact Mass: 494.00
• IUPAC Name: 5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccccc2)SC(=S)N1CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
• InChI: InChI=1S/C24H15ClN2O2S3/c25-16-10-11-20-18(13-16)27(17-8-4-5-9-19(17)31-20)22(28)14-26-23(29)21(32-24(26)30)12-15-6-2-1-3-7-15/h1-13H,14H2
• InChIKey: KXPAECSIIGGSTJ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 40.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.05
LogP ≤ 5	6.37
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 5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4306293) is 5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccccc2)SC(=S)N1CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21.

What is the InChIKey of 5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KXPAECSIIGGSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O2S3/c25-16-10-11-20-18(13-16)27(17-8-4-5-9-19(17)31-20)22(28)14-26-23(29)21(32-24(26)30)12-15-6-2-1-3-7-15/h1-13H,14H2.

What are the key properties of 5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 495.05 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4306293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).