2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one

C12H11N3O4S — CID 165342674

IUPAC2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
SMILESCN(C)C1=NC(=O)C(=CC=Cc2ccc([N+](=O)[O-])o2)S1
InChIInChI=1S/C12H11N3O4S/c1-14(2)12-13-11(16)9(20-12)5-3-4-8-6-7-10(19-8)15(17)18/h3-7H,1-2H3
InChIKeyIWVRYHSPIJHCKP-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.28
Rot. Bonds3

About 2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one

2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one (PubChem CID 165342674) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
PubChem CID165342674
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
SMILESCN(C)C1=NC(=O)C(=CC=Cc2ccc([N+](=O)[O-])o2)S1
InChIInChI=1S/C12H11N3O4S/c1-14(2)12-13-11(16)9(20-12)5-3-4-8-6-7-10(19-8)15(17)18/h3-7H,1-2H3
InChIKeyIWVRYHSPIJHCKP-UHFFFAOYSA-N
XLogP2.28
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', '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)-2-(4-methylphenyl)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
CID 2253122
(5E)-3-methyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306364
2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
CID 74229599
(4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one
CID 2191014
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713736
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165858
(5Z)-2-(2-hydroxyethylimino)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one
CID 137166239
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165806
(5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122712947
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 6528864
2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline
CID 6445032
2-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]furan
CID 91873040

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one (CID 165342674) is 2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one is CN(C)C1=NC(=O)C(=CC=Cc2ccc([N+](=O)[O-])o2)S1.
What is the InChIKey of 2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one?
The InChIKey is IWVRYHSPIJHCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-14(2)12-13-11(16)9(20-12)5-3-4-8-6-7-10(19-8)15(17)18/h3-7H,1-2H3.
What are the key properties of 2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one?
2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one has a molecular weight of 293.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 165342674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).