(2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C13H11N5O4S — CID 135491393

IUPAC(2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H11N5O4S/c1-2-17-10(19)6-23-13(17)16-15-11-8-5-7(18(21)22)3-4-9(8)14-12(11)20/h3-5H,2,6H2,1H3,(H,14,15,20)/b16-13+
InChIKeyRYRIIKXXTHWTCG-DTQAZKPQSA-N
MW333.33 g/mol
LogP1.20
Rot. Bonds3

About (2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

(2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135491393) has the molecular formula C13H11N5O4S and a molecular weight of 333.33 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135491393
Molecular FormulaC13H11N5O4S
Molecular Weight333.33 g/mol
Exact Mass333.05
IUPAC Name(2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H11N5O4S/c1-2-17-10(19)6-23-13(17)16-15-11-8-5-7(18(21)22)3-4-9(8)14-12(11)20/h3-5H,2,6H2,1H3,(H,14,15,20)/b16-13+
InChIKeyRYRIIKXXTHWTCG-DTQAZKPQSA-N
XLogP1.20
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', '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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Related Compounds

N-hydroxy-7-[(3Z)-3-methoxyimino-5-nitro-2-oxoindol-1-yl]heptanamide
CID 76328026
(2E)-3-butyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491392
(2E)-3-(4-bromophenyl)-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491395
(2E)-3-(4-fluorophenyl)-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491396
(2E)-3-(4-chlorophenyl)-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491397
(2E)-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]-3-(p-tolyl)thiazolidin-4-one
CID 135491398
(2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491399
(2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491404
(2E)-3-cyclohexyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135993389
(2Z)-3-[4-(dimethylamino)phenyl]-2-[(Z)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 136088945
(2E)-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]-3-phenyl-thiazolidin-4-one
CID 135491394
(2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491400

Frequently Asked Questions

What is the IUPAC name of (2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135491393) is (2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is CCN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is RYRIIKXXTHWTCG-DTQAZKPQSA-N. The full InChI is InChI=1S/C13H11N5O4S/c1-2-17-10(19)6-23-13(17)16-15-11-8-5-7(18(21)22)3-4-9(8)14-12(11)20/h3-5H,2,6H2,1H3,(H,14,15,20)/b16-13+.
What are the key properties of (2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 333.33 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135491393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).