(4-fluorophenyl) 4-methylthiadiazole-5-carboxylate

C10H7FN2O2S — CID 50939752

IUPAC(4-fluorophenyl) 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C10H7FN2O2S/c1-6-9(16-13-12-6)10(14)15-8-4-2-7(11)3-5-8/h2-5H,1H3
InChIKeyWWPJWAFZLZXQCO-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.20
Rot. Bonds2

About (4-fluorophenyl) 4-methylthiadiazole-5-carboxylate

(4-fluorophenyl) 4-methylthiadiazole-5-carboxylate (PubChem CID 50939752) has the molecular formula C10H7FN2O2S and a molecular weight of 238.24 g/mol. Its IUPAC name is (4-fluorophenyl) 4-methylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-methylthiadiazole-5-carboxylate
PubChem CID50939752
Molecular FormulaC10H7FN2O2S
Molecular Weight238.24 g/mol
Exact Mass238.02
IUPAC Name(4-fluorophenyl) 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C10H7FN2O2S/c1-6-9(16-13-12-6)10(14)15-8-4-2-7(11)3-5-8/h2-5H,1H3
InChIKeyWWPJWAFZLZXQCO-UHFFFAOYSA-N
XLogP2.20
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Chlorophenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015214
2-Chlorophenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015222
4-Cyanophenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015216
3,5-Dimethylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015242
3-Methylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015218
2-Methylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015220
3,4-Dimethylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015224
2,3-Dimethylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015244
4-(Propan-2-yl)phenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015246
Phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate
CID 141237801
Phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate
CID 141237844
[4-(Trifluoromethoxy)phenyl]methyl 4-methylthiadiazole-5-carboxylate
CID 141868432

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-methylthiadiazole-5-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-methylthiadiazole-5-carboxylate (CID 50939752) is (4-fluorophenyl) 4-methylthiadiazole-5-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-methylthiadiazole-5-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-methylthiadiazole-5-carboxylate is Cc1nnsc1C(=O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) 4-methylthiadiazole-5-carboxylate?
The InChIKey is WWPJWAFZLZXQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O2S/c1-6-9(16-13-12-6)10(14)15-8-4-2-7(11)3-5-8/h2-5H,1H3.
What are the key properties of (4-fluorophenyl) 4-methylthiadiazole-5-carboxylate?
(4-fluorophenyl) 4-methylthiadiazole-5-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-methylthiadiazole-5-carboxylate is sourced from PubChem (CID 50939752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).