(5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one

C12H11N3O5S — CID 137166239

IUPAC(5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/CCO)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H11N3O5S/c16-7-6-13-12-14-11(17)9(21-12)3-1-2-8-4-5-10(20-8)15(18)19/h1-5,16H,6-7H2,(H,13,14,17)/b2-1+,9-3-
InChIKeyBIDOUDAWPNFINM-BARZBYPCSA-N
MW309.30 g/mol
LogP1.30
Rot. Bonds5

About (5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one

(5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one (PubChem CID 137166239) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is (5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one
PubChem CID137166239
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name(5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/CCO)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H11N3O5S/c16-7-6-13-12-14-11(17)9(21-12)3-1-2-8-4-5-10(20-8)15(18)19/h1-5,16H,6-7H2,(H,13,14,17)/b2-1+,9-3-
InChIKeyBIDOUDAWPNFINM-BARZBYPCSA-N
XLogP1.30
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

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Related Compounds

(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165858
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165806
(5Z)-2-methylimino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135789836
(5E)-3-methyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306364
(5Z)-5-(furan-2-ylmethylidene)-2-(2-hydroxyethylimino)-1,3-thiazolidin-4-one
CID 137004547
2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
CID 165342674
(5Z)-2-(2-fluorophenyl)imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137162488
(5Z)-2-(4-methylphenyl)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
CID 2253122
2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
CID 74229599
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1381456
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713736
1-[(E)-[(Z)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]imidazolidine-2,4-dione
CID 6870645

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one (CID 137166239) is (5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/CCO)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one?
The InChIKey is BIDOUDAWPNFINM-BARZBYPCSA-N. The full InChI is InChI=1S/C12H11N3O5S/c16-7-6-13-12-14-11(17)9(21-12)3-1-2-8-4-5-10(20-8)15(18)19/h1-5,16H,6-7H2,(H,13,14,17)/b2-1+,9-3-.
What are the key properties of (5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one has a molecular weight of 309.30 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137166239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).