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

C12H9N5O4S — CID 135491399

IUPAC(2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H9N5O4S/c1-16-9(18)5-22-12(16)15-14-10-7-4-6(17(20)21)2-3-8(7)13-11(10)19/h2-4H,5H2,1H3,(H,13,14,19)/b15-12+
InChIKeyRUCDYYAWTLCHKR-NTCAYCPXSA-N
MW319.30 g/mol
LogP0.81
Rot. Bonds2

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

(2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135491399) has the molecular formula C12H9N5O4S and a molecular weight of 319.30 g/mol. Its IUPAC name is (2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135491399
Molecular FormulaC12H9N5O4S
Molecular Weight319.30 g/mol
Exact Mass319.04
IUPAC Name(2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H9N5O4S/c1-16-9(18)5-22-12(16)15-14-10-7-4-6(17(20)21)2-3-8(7)13-11(10)19/h2-4H,5H2,1H3,(H,13,14,19)/b15-12+
InChIKeyRUCDYYAWTLCHKR-NTCAYCPXSA-N
XLogP0.81
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.81
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-ethyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491393
(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-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491404
3-Methylthio-5-nitrooxindole
CID 326650
(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

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135491399) is (2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is CN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is RUCDYYAWTLCHKR-NTCAYCPXSA-N. The full InChI is InChI=1S/C12H9N5O4S/c1-16-9(18)5-22-12(16)15-14-10-7-4-6(17(20)21)2-3-8(7)13-11(10)19/h2-4H,5H2,1H3,(H,13,14,19)/b15-12+.
What are the key properties of (2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 319.30 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135491399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).