(5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H6ClN3O4S2 — CID 122714017

About (5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122714017) has the molecular formula C13H6ClN3O4S2 and a molecular weight of 367.80 g/mol. Its IUPAC name is (5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 122714017
• Molecular Formula: C13H6ClN3O4S2
• Molecular Weight: 367.80 g/mol
• Exact Mass: 366.95
• IUPAC Name: (5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc([N+](=O)[O-])o2)SC(=S)N1c1ccc(Cl)cn1
• InChI: InChI=1S/C13H6ClN3O4S2/c14-7-1-3-10(15-6-7)16-12(18)9(23-13(16)22)5-8-2-4-11(21-8)17(19)20/h1-6H/b9-5-
• InChIKey: GROZKLWKKQLEJZ-UITAMQMPSA-N
• XLogP: 3.64
• TPSA: 89.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.80
LogP ≤ 5	3.64
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)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122714017) is (5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc([N+](=O)[O-])o2)SC(=S)N1c1ccc(Cl)cn1.

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

The InChIKey is GROZKLWKKQLEJZ-UITAMQMPSA-N. The full InChI is InChI=1S/C13H6ClN3O4S2/c14-7-1-3-10(15-6-7)16-12(18)9(23-13(16)22)5-8-2-4-11(21-8)17(19)20/h1-6H/b9-5-.

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

(5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 367.80 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122714017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).