3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C14H16N4O3S — CID 4176872

IUPAC3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)N1C(=O)CSC1=NN=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O3S/c1-14(2,3)17-12(19)9-22-13(17)16-15-8-10-4-6-11(7-5-10)18(20)21/h4-8H,9H2,1-3H3
InChIKeyFIXHHGFDMZHAER-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.66
Rot. Bonds3

About 3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 4176872) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID4176872
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)N1C(=O)CSC1=NN=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O3S/c1-14(2,3)17-12(19)9-22-13(17)16-15-8-10-4-6-11(7-5-10)18(20)21/h4-8H,9H2,1-3H3
InChIKeyFIXHHGFDMZHAER-UHFFFAOYSA-N
XLogP2.66
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 1420863
2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184938
2-[(3-nitrophenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 4275292
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate
CID 101072225
(2E,5S)-3-tert-butyl-5-methyl-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6977052
(2Z)-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 5456730
3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 1422805
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
(2E)-5-methyl-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135631928
(2E,5R)-5-methyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135903534
(2E)-3-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 98107581
2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one
CID 2884314

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 4176872) is 3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CC(C)(C)N1C(=O)CSC1=NN=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is FIXHHGFDMZHAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-14(2,3)17-12(19)9-22-13(17)16-15-8-10-4-6-11(7-5-10)18(20)21/h4-8H,9H2,1-3H3.
What are the key properties of 3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 320.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4176872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).