2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate

C13H7N2O5S- — CID 2289419

IUPAC2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate
SMILESC#CCN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2[O-])C1=O
InChIInChI=1S/C13H8N2O5S/c1-2-6-14-12(17)10(21-13(14)18)7-8-4-3-5-9(11(8)16)15(19)20/h1,3-5,7,16H,6H2/p-1/b10-7-
InChIKeyRADBCVIGCIMXJB-YFHOEESVSA-M
MW303.27 g/mol
LogP1.34
Rot. Bonds3

About 2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate

2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate (PubChem CID 2289419) has the molecular formula C13H7N2O5S- and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate
PubChem CID2289419
Molecular FormulaC13H7N2O5S-
Molecular Weight303.27 g/mol
Exact Mass303.01
IUPAC Name2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate
SMILESC#CCN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2[O-])C1=O
InChIInChI=1S/C13H8N2O5S/c1-2-6-14-12(17)10(21-13(14)18)7-8-4-3-5-9(11(8)16)15(19)20/h1,3-5,7,16H,6H2/p-1/b10-7-
InChIKeyRADBCVIGCIMXJB-YFHOEESVSA-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 ≤ 500303.27
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

(5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2277127
4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
CID 2285231
(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051842
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1317593
(5Z)-3-butyl-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18838825
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1316455
(5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124668080
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1321781
3-[[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 3330725
(5E)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1326908
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126223451
2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 2244225

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate?
The IUPAC name of 2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate (CID 2289419) is 2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate.
What is the SMILES notation for 2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate?
The canonical SMILES for 2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate is C#CCN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2[O-])C1=O.
What is the InChIKey of 2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate?
The InChIKey is RADBCVIGCIMXJB-YFHOEESVSA-M. The full InChI is InChI=1S/C13H8N2O5S/c1-2-6-14-12(17)10(21-13(14)18)7-8-4-3-5-9(11(8)16)15(19)20/h1,3-5,7,16H,6H2/p-1/b10-7-.
What are the key properties of 2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate?
2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate has a molecular weight of 303.27 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 2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate is sourced from PubChem (CID 2289419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).