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

C9H6N2O5S2 — CID 165343235

IUPAC3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])o2)SC(=S)N1CO
InChIInChI=1S/C9H6N2O5S2/c12-4-10-8(13)6(18-9(10)17)3-5-1-2-7(16-5)11(14)15/h1-3,12H,4H2
InChIKeyMFEHDVKVMVAUKG-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.34
Rot. Bonds3

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

3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 165343235) has the molecular formula C9H6N2O5S2 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID165343235
Molecular FormulaC9H6N2O5S2
Molecular Weight286.29 g/mol
Exact Mass285.97
IUPAC Name3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])o2)SC(=S)N1CO
InChIInChI=1S/C9H6N2O5S2/c12-4-10-8(13)6(18-9(10)17)3-5-1-2-7(16-5)11(14)15/h1-3,12H,4H2
InChIKeyMFEHDVKVMVAUKG-UHFFFAOYSA-N
XLogP1.34
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(5Z)-3-ethyl-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 23274908
3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 74041457
(5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126252281
(5Z)-3-(5-chloro-2-pyridinyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122714017
(5E)-3-methyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306364
potassium 3-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 171145396
(5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713677
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1381456
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 23275202
(5E)-3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713582
(5E)-3-(2,4-dinitroanilino)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713066
N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 21231482

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 165343235) is 3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc([N+](=O)[O-])o2)SC(=S)N1CO.
What is the InChIKey of 3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MFEHDVKVMVAUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O5S2/c12-4-10-8(13)6(18-9(10)17)3-5-1-2-7(16-5)11(14)15/h1-3,12H,4H2.
What are the key properties of 3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 286.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 165343235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).