3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide

C18H15N5O2S — CID 163170507

IUPAC3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide
SMILESCc1ccc(-c2csc(C(C#N)=NNc3cccc([NH+]([O-])O)c3)n2)cc1
InChIInChI=1S/C18H15N5O2S/c1-12-5-7-13(8-6-12)17-11-26-18(20-17)16(10-19)22-21-14-3-2-4-15(9-14)23(24)25/h2-9,11,21,23-24H,1H3
InChIKeyVEJJCIWFJSDTDL-UHFFFAOYSA-N
MW365.42 g/mol
LogP2.86
Rot. Bonds5

About 3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide

3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide (PubChem CID 163170507) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide
PubChem CID163170507
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide
SMILESCc1ccc(-c2csc(C(C#N)=NNc3cccc([NH+]([O-])O)c3)n2)cc1
InChIInChI=1S/C18H15N5O2S/c1-12-5-7-13(8-6-12)17-11-26-18(20-17)16(10-19)22-21-14-3-2-4-15(9-14)23(24)25/h2-9,11,21,23-24H,1H3
InChIKeyVEJJCIWFJSDTDL-UHFFFAOYSA-N
XLogP2.86
TPSA108.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858
N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3700768
(2Z)-4-[4-(dimethylsulfamoyl)phenyl]-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 25214941
4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide
CID 5114695
N-(4-methylanilino)-4-naphthalen-1-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3818504
4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 4202045
(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6527042
(2E)-N-(4-fluoroanilino)-4-(4-phenylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6391708
(2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6514248
(2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6373641
(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6259590
N-(2,3-dimethylanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide
CID 3638579

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide (CID 163170507) is 3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide is Cc1ccc(-c2csc(C(C#N)=NNc3cccc([NH+]([O-])O)c3)n2)cc1.
What is the InChIKey of 3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide?
The InChIKey is VEJJCIWFJSDTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S/c1-12-5-7-13(8-6-12)17-11-26-18(20-17)16(10-19)22-21-14-3-2-4-15(9-14)23(24)25/h2-9,11,21,23-24H,1H3.
What are the key properties of 3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide?
3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide has a molecular weight of 365.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163170507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).