(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13ClN2O4S2 — CID 126356414

About (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126356414) has the molecular formula C18H13ClN2O4S2 and a molecular weight of 420.90 g/mol. Its IUPAC name is (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126356414
• Molecular Formula: C18H13ClN2O4S2
• Molecular Weight: 420.90 g/mol
• Exact Mass: 420.00
• IUPAC Name: (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)SC2=S)cc1
• InChI: InChI=1S/C18H13ClN2O4S2/c1-2-25-13-6-4-12(5-7-13)20-17(22)16(27-18(20)26)10-11-3-8-14(19)15(9-11)21(23)24/h3-10H,2H2,1H3/b16-10-
• InChIKey: SDVBOLUJBNCDKJ-YBEGLDIGSA-N
• XLogP: 5.05
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.90
LogP ≤ 5	5.05
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': '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-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126356414) is (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)SC2=S)cc1.

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

The InChIKey is SDVBOLUJBNCDKJ-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H13ClN2O4S2/c1-2-25-13-6-4-12(5-7-13)20-17(22)16(27-18(20)26)10-11-3-8-14(19)15(9-11)21(23)24/h3-10H,2H2,1H3/b16-10-.

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

(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 420.90 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126356414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).