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

C15H9Cl2FN2S — CID 107995024

IUPAC2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole
SMILESFc1cc(-c2nnc(C(Cl)c3ccccc3)s2)ccc1Cl
InChIInChI=1S/C15H9Cl2FN2S/c16-11-7-6-10(8-12(11)18)14-19-20-15(21-14)13(17)9-4-2-1-3-5-9/h1-8,13H
InChIKeyRVHFMWABTUPBHU-UHFFFAOYSA-N
MW339.22 g/mol
LogP5.33
Rot. Bonds3

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

2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole (PubChem CID 107995024) has the molecular formula C15H9Cl2FN2S and a molecular weight of 339.22 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole
PubChem CID107995024
Molecular FormulaC15H9Cl2FN2S
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole
SMILESFc1cc(-c2nnc(C(Cl)c3ccccc3)s2)ccc1Cl
InChIInChI=1S/C15H9Cl2FN2S/c16-11-7-6-10(8-12(11)18)14-19-20-15(21-14)13(17)9-4-2-1-3-5-9/h1-8,13H
InChIKeyRVHFMWABTUPBHU-UHFFFAOYSA-N
XLogP5.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.22
LogP ≤ 55.33
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-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 114025397
2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole
CID 107966902
2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole
CID 107101141
2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole
CID 80740204
2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole
CID 107958082
2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole
CID 102809861
N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82879484
[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
CID 81448760
5-(3,4-difluorophenyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 23878745
N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine
CID 107995167
1-chloro-2-fluoro-4-phenylbenzene;4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 159022323
2-chloro-5-(3,4,5-trifluorophenyl)-1,3,4-thiadiazole
CID 63383602

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole (CID 107995024) is 2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole is Fc1cc(-c2nnc(C(Cl)c3ccccc3)s2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is RVHFMWABTUPBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2FN2S/c16-11-7-6-10(8-12(11)18)14-19-20-15(21-14)13(17)9-4-2-1-3-5-9/h1-8,13H.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole?
2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 339.22 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 107995024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).