(5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C19H13ClN2O4S2 — CID 27113294

About (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 27113294) has the molecular formula C19H13ClN2O4S2 and a molecular weight of 432.91 g/mol. Its IUPAC name is (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 27113294
• Molecular Formula: C19H13ClN2O4S2
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.00
• IUPAC Name: (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)SC1=S
• InChI: InChI=1S/C19H13ClN2O4S2/c1-2-9-21-18(23)17(28-19(21)27)11-12-7-8-16(14(10-12)22(24)25)26-15-6-4-3-5-13(15)20/h2-8,10-11H,1,9H2/b17-11-
• InChIKey: NLDDRTWGJLDYBN-BOPFTXTBSA-N
• XLogP: 5.43
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 27113294) is (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)SC1=S.

What is the InChIKey of (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NLDDRTWGJLDYBN-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H13ClN2O4S2/c1-2-9-21-18(23)17(28-19(21)27)11-12-7-8-16(14(10-12)22(24)25)26-15-6-4-3-5-13(15)20/h2-8,10-11H,1,9H2/b17-11-.

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

(5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 432.91 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 27113294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).