phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate

C10H7FN2O2S — CID 141237801

IUPACphenyl 5-(fluoromethyl)thiadiazole-4-carboxylate
SMILESO=C(Oc1ccccc1)c1nnsc1CF
InChIInChI=1S/C10H7FN2O2S/c11-6-8-9(12-13-16-8)10(14)15-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyKLXIHPAMXOGYJX-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.23
Rot. Bonds3

About phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate

phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate (PubChem CID 141237801) has the molecular formula C10H7FN2O2S and a molecular weight of 238.24 g/mol. Its IUPAC name is phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 5-(fluoromethyl)thiadiazole-4-carboxylate
PubChem CID141237801
Molecular FormulaC10H7FN2O2S
Molecular Weight238.24 g/mol
Exact Mass238.02
IUPAC Namephenyl 5-(fluoromethyl)thiadiazole-4-carboxylate
SMILESO=C(Oc1ccccc1)c1nnsc1CF
InChIInChI=1S/C10H7FN2O2S/c11-6-8-9(12-13-16-8)10(14)15-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyKLXIHPAMXOGYJX-UHFFFAOYSA-N
XLogP2.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.23
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

Ethyl 5-[methoxy(phenoxy)methyl]-1,2,3-thiadiazole-4-carboxylate
CID 254335
(4-Fluorophenyl) 4-methylthiadiazole-5-carboxylate
CID 50939752
Phenyl 4-(fluoromethyl)thiadiazole-5-carboxylate
CID 141237844
4-Methoxyphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 2804306
5-((4-Fluorophenoxy)methyl)-1,2,3-thiadiazole-4-carboxylic acid
CID 102544205
4-[(4-Fluorophenoxy)methyl]thiadiazole-5-carboxylic acid
CID 115003624
4-[(2-Fluorophenoxy)methyl]thiadiazole-5-carboxylic acid
CID 115003625
4-[(3-Fluorophenoxy)methyl]thiadiazole-5-carboxylic acid
CID 117214362
5-[(2-Fluorophenoxy)methyl]thiadiazole-4-carboxylic acid
CID 117214558
5-[(3-Fluorophenoxy)methyl]thiadiazole-4-carboxylic acid
CID 117214572
5-[[4-(Trifluoromethyl)phenoxy]methyl]thiadiazole-4-carboxylic acid
CID 117214580
5-(2-Fluorophenoxy)carbonylthiadiazole-4-carboxylic acid
CID 117214751

Frequently Asked Questions

What is the IUPAC name of phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate?
The IUPAC name of phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate (CID 141237801) is phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate.
What is the SMILES notation for phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate?
The canonical SMILES for phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate is O=C(Oc1ccccc1)c1nnsc1CF.
What is the InChIKey of phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate?
The InChIKey is KLXIHPAMXOGYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O2S/c11-6-8-9(12-13-16-8)10(14)15-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate?
phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-(fluoromethyl)thiadiazole-4-carboxylate is sourced from PubChem (CID 141237801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).