2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole

C16H12Cl2N2S — CID 107101141

IUPAC2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole
SMILESCc1c(Cl)cccc1-c1nnc(C(Cl)c2ccccc2)s1
InChIInChI=1S/C16H12Cl2N2S/c1-10-12(8-5-9-13(10)17)15-19-20-16(21-15)14(18)11-6-3-2-4-7-11/h2-9,14H,1H3
InChIKeyOQJNZNBLEIMYAU-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.50
Rot. Bonds3

About 2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole

2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole (PubChem CID 107101141) has the molecular formula C16H12Cl2N2S and a molecular weight of 335.26 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole
PubChem CID107101141
Molecular FormulaC16H12Cl2N2S
Molecular Weight335.26 g/mol
Exact Mass334.01
IUPAC Name2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole
SMILESCc1c(Cl)cccc1-c1nnc(C(Cl)c2ccccc2)s1
InChIInChI=1S/C16H12Cl2N2S/c1-10-12(8-5-9-13(10)17)15-19-20-16(21-15)14(18)11-6-3-2-4-7-11/h2-9,14H,1H3
InChIKeyOQJNZNBLEIMYAU-UHFFFAOYSA-N
XLogP5.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 107101149
2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole
CID 107966902
2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole
CID 107995024
[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
CID 81480566
2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole
CID 102809861
2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole
CID 80740204
[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
CID 81448760
3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107101157
2-(3-chloro-2-methylphenyl)-1,3-thiazole
CID 57198731
5-(2-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 13169826
2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole
CID 79142998
(2S)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide
CID 7121076

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole (CID 107101141) is 2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole is Cc1c(Cl)cccc1-c1nnc(C(Cl)c2ccccc2)s1.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is OQJNZNBLEIMYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2S/c1-10-12(8-5-9-13(10)17)15-19-20-16(21-15)14(18)11-6-3-2-4-7-11/h2-9,14H,1H3.
What are the key properties of 2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole?
2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 335.26 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 107101141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).