methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate

C18H11F6NO2S3 — CID 18536822

IUPACmethyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)c(SC)s1
InChIInChI=1S/C18H11F6NO2S3/c1-27-15(26)13-6-11(16(28-2)30-13)14-25-12(7-29-14)8-3-9(17(19,20)21)5-10(4-8)18(22,23)24/h3-7H,1-2H3
InChIKeyNCPFROSLJFLMMC-UHFFFAOYSA-N
MW483.48 g/mol
LogP7.08
Rot. Bonds4

About methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate

methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 18536822) has the molecular formula C18H11F6NO2S3 and a molecular weight of 483.48 g/mol. Its IUPAC name is methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
PubChem CID18536822
Molecular FormulaC18H11F6NO2S3
Molecular Weight483.48 g/mol
Exact Mass482.99
IUPAC Namemethyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)c(SC)s1
InChIInChI=1S/C18H11F6NO2S3/c1-27-15(26)13-6-11(16(28-2)30-13)14-25-12(7-29-14)8-3-9(17(19,20)21)5-10(4-8)18(22,23)24/h3-7H,1-2H3
InChIKeyNCPFROSLJFLMMC-UHFFFAOYSA-N
XLogP7.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate (CID 18536822) is methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate is COC(=O)c1cc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)c(SC)s1.
What is the InChIKey of methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is NCPFROSLJFLMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6NO2S3/c1-27-15(26)13-6-11(16(28-2)30-13)14-25-12(7-29-14)8-3-9(17(19,20)21)5-10(4-8)18(22,23)24/h3-7H,1-2H3.
What are the key properties of methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate?
methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 483.48 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 18536822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).