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

C13H8N4O4S — CID 155525777

IUPAC(5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(-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)/b11-5+
InChIKeyGBWDKSXWTQIOKT-VZUCSPMQSA-N
MW316.30 g/mol
LogP2.10
Rot. Bonds3

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

(5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 155525777) has the molecular formula C13H8N4O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is (5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID155525777
Molecular FormulaC13H8N4O4S
Molecular Weight316.30 g/mol
Exact Mass316.03
IUPAC Name(5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(-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)/b11-5+
InChIKeyGBWDKSXWTQIOKT-VZUCSPMQSA-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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 155525777) is (5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc(-n3cc([N+](=O)[O-])cn3)cc2)S1.
What is the InChIKey of (5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GBWDKSXWTQIOKT-VZUCSPMQSA-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)/b11-5+.
What are the key properties of (5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-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 (5E)-5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 155525777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).