ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C14H12F3NO2S2 — CID 122377273

IUPACethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C14H12F3NO2S2/c1-2-20-12(19)10-11(14(15,16)17)18-13(22-10)21-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyPEJVNAILGJOJHH-UHFFFAOYSA-N
MW347.38 g/mol
LogP4.63
Rot. Bonds5

About ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 122377273) has the molecular formula C14H12F3NO2S2 and a molecular weight of 347.38 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID122377273
Molecular FormulaC14H12F3NO2S2
Molecular Weight347.38 g/mol
Exact Mass347.03
IUPAC Nameethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C14H12F3NO2S2/c1-2-20-12(19)10-11(14(15,16)17)18-13(22-10)21-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyPEJVNAILGJOJHH-UHFFFAOYSA-N
XLogP4.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 122377273) is ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(SCc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is PEJVNAILGJOJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S2/c1-2-20-12(19)10-11(14(15,16)17)18-13(22-10)21-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 347.38 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 122377273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).