(5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H7N5O8S2 — CID 122713066

About (5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713066) has the molecular formula C14H7N5O8S2 and a molecular weight of 437.37 g/mol. Its IUPAC name is (5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 122713066
• Molecular Formula: C14H7N5O8S2
• Molecular Weight: 437.37 g/mol
• Exact Mass: 436.97
• IUPAC Name: (5E)-3-(2,4-dinitroanilino)-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)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C14H7N5O8S2/c20-13-11(6-8-2-4-12(27-8)19(25)26)29-14(28)16(13)15-9-3-1-7(17(21)22)5-10(9)18(23)24/h1-6,15H/b11-6+
• InChIKey: FGWQTHURYOAOHA-IZZDOVSWSA-N
• XLogP: 3.23
• TPSA: 174.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.37
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 (5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713066) is (5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(2,4-dinitroanilino)-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)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is FGWQTHURYOAOHA-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H7N5O8S2/c20-13-11(6-8-2-4-12(27-8)19(25)26)29-14(28)16(13)15-9-3-1-7(17(21)22)5-10(9)18(23)24/h1-6,15H/b11-6+.

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

(5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 437.37 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).