(2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C13H12N4O3S — CID 5339099

IUPAC(2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)CS/C1=N\N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O3S/c1-2-6-16-12(18)9-21-13(16)15-14-8-10-4-3-5-11(7-10)17(19)20/h2-5,7-8H,1,6,9H2/b14-8+,15-13-
InChIKeyVRVKQPDSIQVCEY-MFAHRBHOSA-N
MW304.33 g/mol
LogP2.05
Rot. Bonds5

About (2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 5339099) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is (2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID5339099
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name(2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)CS/C1=N\N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O3S/c1-2-6-16-12(18)9-21-13(16)15-14-8-10-4-3-5-11(7-10)17(19)20/h2-5,7-8H,1,6,9H2/b14-8+,15-13-
InChIKeyVRVKQPDSIQVCEY-MFAHRBHOSA-N
XLogP2.05
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(2E,5E)-5-(3-nitrobenzylidene)-3-(prop-2-en-1-yl)-2-(prop-2-en-1-ylimino)-1,3-thiazolidin-4-one
CID 1907267
3-Nitrobenzaldehyde (4-oxo-1,3-thiazolidin-2-ylidene)hydrazone
CID 135411778
2-[(2E)-2-(4-nitrobenzylidene)hydrazinyl]-1,3-thiazol-4(5H)-one
CID 135458975
3-nitrobenzaldehyde N-[3-(tert-butyl)-5-methyl-4-oxo-1,3-thiazolan-2-ylidene]hydrazone
CID 9566230
3-nitrobenzaldehyde N-(5-methyl-4-oxo-1,3-thiazolan-2-ylidene)hydrazone
CID 135856003
{3-Ethyl-2-[(4-nitro-benzylidene)-hydrazono]-4-oxo-thiazolidin-5-yl}-acetic acid
CID 9604776
Imidazo(2,1-b)thiazol-5(6H)-one, 2,3-dihydro-6-(3-(nitrophenyl)methylene)-
CID 6449137
2-Nitrobenzaldehyde (4-oxo-1,3-thiazolidin-2-ylidene)hydrazone
CID 135504309
2-[(2Z)-3-ethyl-2-[(E)-(2-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 44401463
2-[(2Z)-3-ethyl-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 44401464
2-[(2Z)-3-methyl-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 44401617
(2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 90675493

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 5339099) is (2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)CS/C1=N\N=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is VRVKQPDSIQVCEY-MFAHRBHOSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-2-6-16-12(18)9-21-13(16)15-14-8-10-4-3-5-11(7-10)17(19)20/h2-5,7-8H,1,6,9H2/b14-8+,15-13-.
What are the key properties of (2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
(2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 304.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 5339099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).