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

C23H15ClN2O4S3 — CID 126352767

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

(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126352767) has the molecular formula C23H15ClN2O4S3 and a molecular weight of 515.04 g/mol. Its IUPAC name is (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126352767
• Molecular Formula: C23H15ClN2O4S3
• Molecular Weight: 515.04 g/mol
• Exact Mass: 513.99
• IUPAC Name: (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1N1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)SC1=S
• InChI: InChI=1S/C23H15ClN2O4S3/c1-30-19-5-3-2-4-17(19)25-22(27)21(33-23(25)31)13-14-6-11-20(18(12-14)26(28)29)32-16-9-7-15(24)8-10-16/h2-13H,1H3/b21-13-
• InChIKey: OPXSCUSDEMGWJA-BKUYFWCQSA-N
• XLogP: 6.81
• TPSA: 72.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126352767) is (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1N1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)SC1=S.

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

The InChIKey is OPXSCUSDEMGWJA-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H15ClN2O4S3/c1-30-19-5-3-2-4-17(19)25-22(27)21(33-23(25)31)13-14-6-11-20(18(12-14)26(28)29)32-16-9-7-15(24)8-10-16/h2-13H,1H3/b21-13-.

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

(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 515.04 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126352767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).