(5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H22N2O5S2 — CID 58769066

About (5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58769066) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 58769066
• Molecular Formula: C19H22N2O5S2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.10
• IUPAC Name: (5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(C3CCCC([N+](=O)[O-])C3)o2)SC(=S)N1CC1CCCO1
• InChI: InChI=1S/C19H22N2O5S2/c22-18-17(28-19(27)20(18)11-15-5-2-8-25-15)10-14-6-7-16(26-14)12-3-1-4-13(9-12)21(23)24/h6-7,10,12-13,15H,1-5,8-9,11H2/b17-10-
• InChIKey: WOTXTKYSNBNHDQ-YVLHZVERSA-N
• XLogP: 3.96
• TPSA: 85.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	3.96
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-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58769066) is (5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(C3CCCC([N+](=O)[O-])C3)o2)SC(=S)N1CC1CCCO1.

What is the InChIKey of (5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WOTXTKYSNBNHDQ-YVLHZVERSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c22-18-17(28-19(27)20(18)11-15-5-2-8-25-15)10-14-6-7-16(26-14)12-3-1-4-13(9-12)21(23)24/h6-7,10,12-13,15H,1-5,8-9,11H2/b17-10-.

What are the key properties of (5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 422.53 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58769066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).