ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate

C12H9F3N2O2S2 — CID 2774412

IUPACethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O2S2/c1-2-19-10(18)9-11(21-17-16-9)20-8-5-3-7(4-6-8)12(13,14)15/h3-6H,2H2,1H3
InChIKeyUTCROPGCDVLBRN-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.88
Rot. Bonds4

About ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate

ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate (PubChem CID 2774412) has the molecular formula C12H9F3N2O2S2 and a molecular weight of 334.34 g/mol. Its IUPAC name is ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate
PubChem CID2774412
Molecular FormulaC12H9F3N2O2S2
Molecular Weight334.34 g/mol
Exact Mass334.01
IUPAC Nameethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O2S2/c1-2-19-10(18)9-11(21-17-16-9)20-8-5-3-7(4-6-8)12(13,14)15/h3-6H,2H2,1H3
InChIKeyUTCROPGCDVLBRN-UHFFFAOYSA-N
XLogP3.88
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 155256709
ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate
CID 166887620
ethyl 5-iodo-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 135222439
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 5-(4-hydroxyphenyl)thiadiazole-4-carboxylate
CID 135819069
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 2815834
ethyl 5-phenyl-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 59645334
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 22064077
ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate
CID 66793071
ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate
CID 152940282
ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 10062508
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate (CID 2774412) is ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate is CCOC(=O)c1nnsc1Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate?
The InChIKey is UTCROPGCDVLBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S2/c1-2-19-10(18)9-11(21-17-16-9)20-8-5-3-7(4-6-8)12(13,14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate?
ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate has a molecular weight of 334.34 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(trifluoromethyl)phenyl]sulfanylthiadiazole-4-carboxylate is sourced from PubChem (CID 2774412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).