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

C14H8N2O4S2 — CID 2261810

IUPAC(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C14H8N2O4S2/c17-13-12(22-14(21)15-13)7-8-5-6-11(20-8)9-3-1-2-4-10(9)16(18)19/h1-7H,(H,15,17,21)/b12-7-
InChIKeyGFDDVTZJRDWAAV-GHXNOFRVSA-N
MW332.36 g/mol
LogP3.34
Rot. Bonds3

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

(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2261810) has the molecular formula C14H8N2O4S2 and a molecular weight of 332.36 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2261810
Molecular FormulaC14H8N2O4S2
Molecular Weight332.36 g/mol
Exact Mass331.99
IUPAC Name(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C14H8N2O4S2/c17-13-12(22-14(21)15-13)7-8-5-6-11(20-8)9-3-1-2-4-10(9)16(18)19/h1-7H,(H,15,17,21)/b12-7-
InChIKeyGFDDVTZJRDWAAV-GHXNOFRVSA-N
XLogP3.34
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2261810) is (5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of (5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GFDDVTZJRDWAAV-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H8N2O4S2/c17-13-12(22-14(21)15-13)7-8-5-6-11(20-8)9-3-1-2-4-10(9)16(18)19/h1-7H,(H,15,17,21)/b12-7-.
What are the key properties of (5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 332.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2261810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).