butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate

C13H13FN2O2S — CID 133219844

IUPACbutan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate
SMILESCCC(C)OC(=O)c1snnc1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O2S/c1-3-8(2)18-13(17)12-11(15-16-19-12)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3
InChIKeyNUVXPKDLSDVKLX-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.30
Rot. Bonds4

About butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate

butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate (PubChem CID 133219844) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate
PubChem CID133219844
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Namebutan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate
SMILESCCC(C)OC(=O)c1snnc1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O2S/c1-3-8(2)18-13(17)12-11(15-16-19-12)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3
InChIKeyNUVXPKDLSDVKLX-UHFFFAOYSA-N
XLogP3.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)thiadiazole-5-carboxamide
CID 100750325
4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide
CID 133200556
4-(4-methylphenyl)-N-[(2R)-pentan-2-yl]thiadiazole-5-carboxamide
CID 100749107
4-(4-methoxyphenyl)thiadiazole-5-carboxylic acid
CID 28948361
N-ethyl-4-(4-methylphenyl)thiadiazole-5-carboxamide
CID 100748441
N-(2-bromophenyl)-4-(4-fluorophenyl)thiadiazole-5-carboxamide
CID 100749567
4-(4-bromophenyl)-N-[(2S)-pentan-2-yl]thiadiazole-5-carboxamide
CID 100751260
4-(4-fluorophenyl)-N-(2-phenoxyphenyl)thiadiazole-5-carboxamide
CID 100750257
4-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]thiadiazole-5-carboxamide
CID 100749423
4-(4-bromophenyl)-N-ethylthiadiazole-5-carboxamide
CID 100750357
4-ethyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 134059873
butan-2-yl 4-methylbenzoate;ethane
CID 157040400

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate?
The IUPAC name of butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate (CID 133219844) is butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate.
What is the SMILES notation for butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate?
The canonical SMILES for butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate is CCC(C)OC(=O)c1snnc1-c1ccc(F)cc1.
What is the InChIKey of butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate?
The InChIKey is NUVXPKDLSDVKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-3-8(2)18-13(17)12-11(15-16-19-12)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3.
What are the key properties of butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate?
butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-(4-fluorophenyl)thiadiazole-5-carboxylate is sourced from PubChem (CID 133219844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).