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

C26H19ClN2O2S3 — CID 4757406

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

5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4757406) has the molecular formula C26H19ClN2O2S3 and a molecular weight of 523.10 g/mol. Its IUPAC name is 5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4757406
• Molecular Formula: C26H19ClN2O2S3
• Molecular Weight: 523.10 g/mol
• Exact Mass: 522.03
• IUPAC Name: 5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccccc2)SC(=S)N1CCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
• InChI: InChI=1S/C26H19ClN2O2S3/c27-18-12-13-22-20(16-18)29(19-9-4-5-10-21(19)33-22)24(30)11-6-14-28-25(31)23(34-26(28)32)15-17-7-2-1-3-8-17/h1-5,7-10,12-13,15-16H,6,11,14H2
• InChIKey: BZIZRZYOZPVRTR-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 40.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.10
LogP ≤ 5	7.15
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-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4757406) is 5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccccc2)SC(=S)N1CCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21.

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

The InChIKey is BZIZRZYOZPVRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O2S3/c27-18-12-13-22-20(16-18)29(19-9-4-5-10-21(19)33-22)24(30)11-6-14-28-25(31)23(34-26(28)32)15-17-7-2-1-3-8-17/h1-5,7-10,12-13,15-16H,6,11,14H2.

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

5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 523.10 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4757406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).