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

C16H9N2O5S- — CID 2251702

IUPAC4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
SMILESO=C1S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1c1ccccc1
InChIInChI=1S/C16H10N2O5S/c19-13-7-6-10(8-12(13)18(22)23)9-14-15(20)17(16(21)24-14)11-4-2-1-3-5-11/h1-9,19H/p-1/b14-9+
InChIKeyBKCLDODIPVFQTK-NTEUORMPSA-M
MW341.32 g/mol
LogP2.91
Rot. Bonds3

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

4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate (PubChem CID 2251702) has the molecular formula C16H9N2O5S- and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
PubChem CID2251702
Molecular FormulaC16H9N2O5S-
Molecular Weight341.32 g/mol
Exact Mass341.02
IUPAC Name4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
SMILESO=C1S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1c1ccccc1
InChIInChI=1S/C16H10N2O5S/c19-13-7-6-10(8-12(13)18(22)23)9-14-15(20)17(16(21)24-14)11-4-2-1-3-5-11/h1-9,19H/p-1/b14-9+
InChIKeyBKCLDODIPVFQTK-NTEUORMPSA-M
XLogP2.91
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.91
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'}

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Related Compounds

2-nitro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 6995932
5-[(4-methyl-3-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914061
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2251768
4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
CID 2285231
3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2937881
5-[(4-chlorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 3746545
(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126310080
3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1350695
(5Z)-3-(3-hydroxyphenyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 7658382
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1348525
(5Z)-3-phenyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132659674
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350239

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate?
The IUPAC name of 4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate (CID 2251702) is 4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate?
The canonical SMILES for 4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate is O=C1S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1c1ccccc1.
What is the InChIKey of 4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate?
The InChIKey is BKCLDODIPVFQTK-NTEUORMPSA-M. The full InChI is InChI=1S/C16H10N2O5S/c19-13-7-6-10(8-12(13)18(22)23)9-14-15(20)17(16(21)24-14)11-4-2-1-3-5-11/h1-9,19H/p-1/b14-9+.
What are the key properties of 4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate?
4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate has a molecular weight of 341.32 g/mol, XLogP of 2.91, 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-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate is sourced from PubChem (CID 2251702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).