(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C11H8N2O6S — CID 124664112

IUPAC(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)NC2=O)c1O
InChIInChI=1S/C11H8N2O6S/c1-19-7-4-6(13(17)18)2-5(9(7)14)3-8-10(15)12-11(16)20-8/h2-4,14H,1H3,(H,12,15,16)/b8-3+
InChIKeyNPXGNSKYOPJSER-FPYGCLRLSA-N
MW296.26 g/mol
LogP1.63
Rot. Bonds3

About (5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124664112) has the molecular formula C11H8N2O6S and a molecular weight of 296.26 g/mol. Its IUPAC name is (5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124664112
Molecular FormulaC11H8N2O6S
Molecular Weight296.26 g/mol
Exact Mass296.01
IUPAC Name(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)NC2=O)c1O
InChIInChI=1S/C11H8N2O6S/c1-19-7-4-6(13(17)18)2-5(9(7)14)3-8-10(15)12-11(16)20-8/h2-4,14H,1H3,(H,12,15,16)/b8-3+
InChIKeyNPXGNSKYOPJSER-FPYGCLRLSA-N
XLogP1.63
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844355
(5Z)-2-[(3,5-dimethylphenyl)methylimino]-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135592457
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773802
(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137089341
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126069943
(5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126131597
4-[5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655149
5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 78648250
(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1269277
(4E)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1329807
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124664112) is (5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)NC2=O)c1O.
What is the InChIKey of (5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NPXGNSKYOPJSER-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H8N2O6S/c1-19-7-4-6(13(17)18)2-5(9(7)14)3-8-10(15)12-11(16)20-8/h2-4,14H,1H3,(H,12,15,16)/b8-3+.
What are the key properties of (5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 296.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).