4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate

C13H7N2O5S- — CID 2285231

IUPAC4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
SMILESC#CCN1C(=O)S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C13H8N2O5S/c1-2-5-14-12(17)11(21-13(14)18)7-8-3-4-10(16)9(6-8)15(19)20/h1,3-4,6-7,16H,5H2/p-1/b11-7+
InChIKeyVXOBUURJVCGZEA-YRNVUSSQSA-M
MW303.28 g/mol
LogP1.34
Rot. Bonds3

About 4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate

4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate (PubChem CID 2285231) has the molecular formula C13H7N2O5S- and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
PubChem CID2285231
Molecular FormulaC13H7N2O5S-
Molecular Weight303.28 g/mol
Exact Mass303.01
IUPAC Name4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
SMILESC#CCN1C(=O)S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C13H8N2O5S/c1-2-5-14-12(17)11(21-13(14)18)7-8-3-4-10(16)9(6-8)15(19)20/h1,3-4,6-7,16H,5H2/p-1/b11-7+
InChIKeyVXOBUURJVCGZEA-YRNVUSSQSA-M
XLogP1.34
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051842
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1316455
2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate
CID 2289419
4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
CID 2251702
5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1326915
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1317593
5-[(4-ethylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2915659
(5Z)-5-[(4-ethylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208945
5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 3933545
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1235603
(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126053576
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1245137

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate?
The IUPAC name of 4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate (CID 2285231) is 4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate?
The canonical SMILES for 4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate is C#CCN1C(=O)S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate?
The InChIKey is VXOBUURJVCGZEA-YRNVUSSQSA-M. The full InChI is InChI=1S/C13H8N2O5S/c1-2-5-14-12(17)11(21-13(14)18)7-8-3-4-10(16)9(6-8)15(19)20/h1,3-4,6-7,16H,5H2/p-1/b11-7+.
What are the key properties of 4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate?
4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate has a molecular weight of 303.28 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate is sourced from PubChem (CID 2285231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).