[3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate

C11H7F3N2O2S — CID 1487331

IUPAC[3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O2S/c1-6-9(19-16-15-6)10(17)18-8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3
InChIKeyORBKPRWJUDTFAT-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.08
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate

[3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate (PubChem CID 1487331) has the molecular formula C11H7F3N2O2S and a molecular weight of 288.25 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate
PubChem CID1487331
Molecular FormulaC11H7F3N2O2S
Molecular Weight288.25 g/mol
Exact Mass288.02
IUPAC Name[3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O2S/c1-6-9(19-16-15-6)10(17)18-8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3
InChIKeyORBKPRWJUDTFAT-UHFFFAOYSA-N
XLogP3.08
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.08
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-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
[(Z)-[2-(trifluoromethoxy)phenyl]methylideneamino] 4-methylthiadiazole-5-carboxylate
CID 5703206
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
[(E)-[2-(trifluoromethoxy)phenyl]methylideneamino] 4-methylthiadiazole-5-carboxylate
CID 9580510
(4-Fluorophenyl) 4-methylthiadiazole-5-carboxylate
CID 50939752
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 [3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate (CID 1487331) is [3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate is Cc1nnsc1C(=O)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate?
The InChIKey is ORBKPRWJUDTFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S/c1-6-9(19-16-15-6)10(17)18-8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate?
[3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate has a molecular weight of 288.25 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 4-methylthiadiazole-5-carboxylate is sourced from PubChem (CID 1487331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).