(2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one

C13H14N4O3S — CID 127048823

IUPAC(2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
SMILESCC(C)=N/N=C1\SCC(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-9(2)14-15-13-16(12(18)8-21-13)7-10-5-3-4-6-11(10)17(19)20/h3-6H,7-8H2,1-2H3/b15-13-
InChIKeyJXXRXUFWXVFVKZ-SQFISAMPSA-N
MW306.35 g/mol
LogP2.42
Rot. Bonds4

About (2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one

(2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one (PubChem CID 127048823) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is (2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
PubChem CID127048823
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name(2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
SMILESCC(C)=N/N=C1\SCC(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-9(2)14-15-13-16(12(18)8-21-13)7-10-5-3-4-6-11(10)17(19)20/h3-6H,7-8H2,1-2H3/b15-13-
InChIKeyJXXRXUFWXVFVKZ-SQFISAMPSA-N
XLogP2.42
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.42
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

(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 127039840
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667235
(2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 118714711
6-hydroxy-3,4,4-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
CID 67229575
(2Z)-2-[(E)-[(Z)-4-methylpent-2-enylidene]hydrazinylidene]-3-[(2-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 153457578
(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667243
(2Z)-3-[(2-methylphenyl)methyl]-2-[(Z)-naphthalen-1-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 6887833
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719782
diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium
CID 6919770
6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
CID 67229702
3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one
CID 114500416
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one (CID 127048823) is (2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one is CC(C)=N/N=C1\SCC(=O)N1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The InChIKey is JXXRXUFWXVFVKZ-SQFISAMPSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-9(2)14-15-13-16(12(18)8-21-13)7-10-5-3-4-6-11(10)17(19)20/h3-6H,7-8H2,1-2H3/b15-13-.
What are the key properties of (2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one?
(2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one has a molecular weight of 306.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 127048823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).