2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole

C10H7BrClFN2S — CID 107958082

IUPAC2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole
SMILESCC(Cl)c1nnc(-c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C10H7BrClFN2S/c1-5(12)9-14-15-10(16-9)6-2-3-8(13)7(11)4-6/h2-5H,1H3
InChIKeyWYPTXHDMBHDPME-UHFFFAOYSA-N
MW321.60 g/mol
LogP4.41
Rot. Bonds2

About 2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole

2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole (PubChem CID 107958082) has the molecular formula C10H7BrClFN2S and a molecular weight of 321.60 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole
PubChem CID107958082
Molecular FormulaC10H7BrClFN2S
Molecular Weight321.60 g/mol
Exact Mass319.92
IUPAC Name2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole
SMILESCC(Cl)c1nnc(-c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C10H7BrClFN2S/c1-5(12)9-14-15-10(16-9)6-2-3-8(13)7(11)4-6/h2-5H,1H3
InChIKeyWYPTXHDMBHDPME-UHFFFAOYSA-N
XLogP4.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 54.41
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-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114020283
2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole
CID 82819191
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 107995047
2-(4-bromophenyl)-5-propan-2-yl-1,3,4-thiadiazole
CID 82489508
N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82879484
3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 82797957
N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81488183
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 114025396
2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazole
CID 82488398
6-(3-bromo-4-fluorophenyl)-N-methylpyridazin-3-amine
CID 62914654
2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 82801601
[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 82800650

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole (CID 107958082) is 2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole is CC(Cl)c1nnc(-c2ccc(F)c(Br)c2)s1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole?
The InChIKey is WYPTXHDMBHDPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClFN2S/c1-5(12)9-14-15-10(16-9)6-2-3-8(13)7(11)4-6/h2-5H,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole?
2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole has a molecular weight of 321.60 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 107958082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).