(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H13ClN2O5S3 — CID 126348354

About (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126348354) has the molecular formula C23H13ClN2O5S3 and a molecular weight of 529.02 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126348354
• Molecular Formula: C23H13ClN2O5S3
• Molecular Weight: 529.02 g/mol
• Exact Mass: 527.97
• IUPAC Name: (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)SC(=S)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H13ClN2O5S3/c24-14-2-5-16(6-3-14)33-20-8-1-13(9-17(20)26(28)29)10-21-22(27)25(23(32)34-21)15-4-7-18-19(11-15)31-12-30-18/h1-11H,12H2/b21-10-
• InChIKey: DEJHJKSORLKQQH-FBHDLOMBSA-N
• XLogP: 6.53
• TPSA: 81.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126348354) is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)SC(=S)N1c1ccc2c(c1)OCO2.

What is the InChIKey of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DEJHJKSORLKQQH-FBHDLOMBSA-N. The full InChI is InChI=1S/C23H13ClN2O5S3/c24-14-2-5-16(6-3-14)33-20-8-1-13(9-17(20)26(28)29)10-21-22(27)25(23(32)34-21)15-4-7-18-19(11-15)31-12-30-18/h1-11H,12H2/b21-10-.

What are the key properties of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 529.02 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126348354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).