4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile

C19H13N5OS — CID 137206670

IUPAC4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile
SMILESCn1c(-c2ccc(C#N)cc2)cs/c1=N\N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C19H13N5OS/c1-24-16(13-8-6-12(10-20)7-9-13)11-26-19(24)23-22-17-14-4-2-3-5-15(14)21-18(17)25/h2-9,11H,1H3,(H,21,22,25)/b23-19-
InChIKeyXTLWQYJYCFGIQM-NMWGTECJSA-N
MW359.41 g/mol
LogP2.88
Rot. Bonds2

About 4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile

4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 137206670) has the molecular formula C19H13N5OS and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile
PubChem CID137206670
Molecular FormulaC19H13N5OS
Molecular Weight359.41 g/mol
Exact Mass359.08
IUPAC Name4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile
SMILESCn1c(-c2ccc(C#N)cc2)cs/c1=N\N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C19H13N5OS/c1-24-16(13-8-6-12(10-20)7-9-13)11-26-19(24)23-22-17-14-4-2-3-5-15(14)21-18(17)25/h2-9,11H,1H3,(H,21,22,25)/b23-19-
InChIKeyXTLWQYJYCFGIQM-NMWGTECJSA-N
XLogP2.88
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(Z)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one
CID 137206725
4,6-dimethyl-2-oxo-1-[(2-oxo-1H-indol-3-ylidene)amino]pyridine-3-carbonitrile
CID 135494823
2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135484693
(2E)-5-methyl-3-(4-methylphenyl)-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135503853
(3Z)-3-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1H-indol-2-one
CID 135411606
7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride
CID 42960457
3-[2-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one
CID 135406079
N-[3-[4-(4-cyanophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]acetamide
CID 146088039
(Z)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride
CID 87733604
3-(benzhydrylidenehydrazinylidene)-1H-indol-2-one
CID 135521199
4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
CID 23798582
(3Z)-3-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1H-indol-2-one
CID 136828463

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile (CID 137206670) is 4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile is Cn1c(-c2ccc(C#N)cc2)cs/c1=N\N=C1\C(=O)Nc2ccccc21.
What is the InChIKey of 4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is XTLWQYJYCFGIQM-NMWGTECJSA-N. The full InChI is InChI=1S/C19H13N5OS/c1-24-16(13-8-6-12(10-20)7-9-13)11-26-19(24)23-22-17-14-4-2-3-5-15(14)21-18(17)25/h2-9,11H,1H3,(H,21,22,25)/b23-19-.
What are the key properties of 4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile?
4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 359.41 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-3-methyl-2-[(E)-(2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 137206670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).