4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide

C12H9ClN4O2S — CID 63575239

IUPAC4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
SMILESN#Cc1ccc(OCc2csc(C(=O)NN)n2)c(Cl)c1
InChIInChI=1S/C12H9ClN4O2S/c13-9-3-7(4-14)1-2-10(9)19-5-8-6-20-12(16-8)11(18)17-15/h1-3,6H,5,15H2,(H,17,18)
InChIKeyBWMDGVHFDIITCJ-UHFFFAOYSA-N
MW308.75 g/mol
LogP1.85
Rot. Bonds4

About 4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide

4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide (PubChem CID 63575239) has the molecular formula C12H9ClN4O2S and a molecular weight of 308.75 g/mol. Its IUPAC name is 4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide.

Molecular Properties

Compound Name4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
PubChem CID63575239
Molecular FormulaC12H9ClN4O2S
Molecular Weight308.75 g/mol
Exact Mass308.01
IUPAC Name4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
SMILESN#Cc1ccc(OCc2csc(C(=O)NN)n2)c(Cl)c1
InChIInChI=1S/C12H9ClN4O2S/c13-9-3-7(4-14)1-2-10(9)19-5-8-6-20-12(16-8)11(18)17-15/h1-3,6H,5,15H2,(H,17,18)
InChIKeyBWMDGVHFDIITCJ-UHFFFAOYSA-N
XLogP1.85
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-fluoro-5-methylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 64854518
2-[(2-chloro-4-cyanophenoxy)methyl]furan-3-carbohydrazide
CID 63575233
6-[(2-chloro-4-cyanophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903314
4-[(4-bromophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55215150
4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664287
4-[(5-bromo-2-fluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 114677082
4-[(4-ethylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63574785
4-[(3,5-dimethoxyphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63570853
4-[(3,4-dimethylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63575479
4-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 107101923
4-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55213006
4-[(3-iodophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55213802

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide?
The IUPAC name of 4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide (CID 63575239) is 4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide.
What is the SMILES notation for 4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide?
The canonical SMILES for 4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide is N#Cc1ccc(OCc2csc(C(=O)NN)n2)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide?
The InChIKey is BWMDGVHFDIITCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2S/c13-9-3-7(4-14)1-2-10(9)19-5-8-6-20-12(16-8)11(18)17-15/h1-3,6H,5,15H2,(H,17,18).
What are the key properties of 4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide?
4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide has a molecular weight of 308.75 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide is sourced from PubChem (CID 63575239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).