5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C13H8N4O4S — CID 134612550

IUPAC5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(-n3cc([N+](=O)[O-])cn3)cc2)S1
InChIInChI=1S/C13H8N4O4S/c18-12-11(22-13(19)15-12)5-8-1-3-9(4-2-8)16-7-10(6-14-16)17(20)21/h1-7H,(H,15,18,19)
InChIKeyGBWDKSXWTQIOKT-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.10
Rot. Bonds3

About 5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 134612550) has the molecular formula C13H8N4O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is 5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID134612550
Molecular FormulaC13H8N4O4S
Molecular Weight316.30 g/mol
Exact Mass316.03
IUPAC Name5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(-n3cc([N+](=O)[O-])cn3)cc2)S1
InChIInChI=1S/C13H8N4O4S/c18-12-11(22-13(19)15-12)5-8-1-3-9(4-2-8)16-7-10(6-14-16)17(20)21/h1-7H,(H,15,18,19)
InChIKeyGBWDKSXWTQIOKT-UHFFFAOYSA-N
XLogP2.10
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
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

(5Z)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 150006835
4-nitro-1-phenylpyrazole
CID 2755894
5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3984250
(5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 142748603
(5Z)-5-[(4-nitrophenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 7454864
5-[(3-fluoro-4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378270
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1379699
(5E)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1397819
(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6374855
(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1364131
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55755685
(5E)-5-[[4-(2-methylimidazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 155531323

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 134612550) is 5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(-n3cc([N+](=O)[O-])cn3)cc2)S1.
What is the InChIKey of 5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GBWDKSXWTQIOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4S/c18-12-11(22-13(19)15-12)5-8-1-3-9(4-2-8)16-7-10(6-14-16)17(20)21/h1-7H,(H,15,18,19).
What are the key properties of 5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 316.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 134612550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).