2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C13H14N4O4S — CID 168573860

IUPAC2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)c1cc(C=NN=C2NC(=O)CS2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4S/c1-7(2)8-3-9(12(19)10(4-8)17(20)21)5-14-16-13-15-11(18)6-22-13/h3-5,7,19H,6H2,1-2H3,(H,15,16,18)
InChIKeyDWLWDSLXMREHSL-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.98
Rot. Bonds4

About 2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168573860) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168573860
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)c1cc(C=NN=C2NC(=O)CS2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4S/c1-7(2)8-3-9(12(19)10(4-8)17(20)21)5-14-16-13-15-11(18)6-22-13/h3-5,7,19H,6H2,1-2H3,(H,15,16,18)
InChIKeyDWLWDSLXMREHSL-UHFFFAOYSA-N
XLogP1.98
TPSA117.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168573860) is 2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CC(C)c1cc(C=NN=C2NC(=O)CS2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is DWLWDSLXMREHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-7(2)8-3-9(12(19)10(4-8)17(20)21)5-14-16-13-15-11(18)6-22-13/h3-5,7,19H,6H2,1-2H3,(H,15,16,18).
What are the key properties of 2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 322.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168573860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).