methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate

C15H14F3NO2S2 — CID 2742385

IUPACmethyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C15H14F3NO2S2/c1-21-14(20)9-22-7-6-13-19-12(8-23-13)10-2-4-11(5-3-10)15(16,17)18/h2-5,8H,6-7,9H2,1H3
InChIKeyARTVHRXBHLQJHI-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.28
Rot. Bonds6

About methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate

methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate (PubChem CID 2742385) has the molecular formula C15H14F3NO2S2 and a molecular weight of 361.41 g/mol. Its IUPAC name is methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate
PubChem CID2742385
Molecular FormulaC15H14F3NO2S2
Molecular Weight361.41 g/mol
Exact Mass361.04
IUPAC Namemethyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C15H14F3NO2S2/c1-21-14(20)9-22-7-6-13-19-12(8-23-13)10-2-4-11(5-3-10)15(16,17)18/h2-5,8H,6-7,9H2,1H3
InChIKeyARTVHRXBHLQJHI-UHFFFAOYSA-N
XLogP4.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate (CID 2742385) is methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate is COC(=O)CSCCc1nc(-c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate?
The InChIKey is ARTVHRXBHLQJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2S2/c1-21-14(20)9-22-7-6-13-19-12(8-23-13)10-2-4-11(5-3-10)15(16,17)18/h2-5,8H,6-7,9H2,1H3.
What are the key properties of methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate?
methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate has a molecular weight of 361.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate is sourced from PubChem (CID 2742385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).