O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate

C18H13F4NOS3 — CID 86758670

IUPACO-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate
SMILESCOC(=S)c1cc(-c2nc(-c3cc(F)cc(C(F)(F)F)c3)c(C)s2)c(C)s1
InChIInChI=1S/C18H13F4NOS3/c1-8-13(7-14(26-8)17(25)24-3)16-23-15(9(2)27-16)10-4-11(18(20,21)22)6-12(19)5-10/h4-7H,1-3H3
InChIKeyVALRRAUMSUNVBM-UHFFFAOYSA-N
MW431.50 g/mol
LogP6.64
Rot. Bonds3

About O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate

O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate (PubChem CID 86758670) has the molecular formula C18H13F4NOS3 and a molecular weight of 431.50 g/mol. Its IUPAC name is O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate.

Molecular Properties

Compound NameO-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate
PubChem CID86758670
Molecular FormulaC18H13F4NOS3
Molecular Weight431.50 g/mol
Exact Mass431.01
IUPAC NameO-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate
SMILESCOC(=S)c1cc(-c2nc(-c3cc(F)cc(C(F)(F)F)c3)c(C)s2)c(C)s1
InChIInChI=1S/C18H13F4NOS3/c1-8-13(7-14(26-8)17(25)24-3)16-23-15(9(2)27-16)10-4-11(18(20,21)22)6-12(19)5-10/h4-7H,1-3H3
InChIKeyVALRRAUMSUNVBM-UHFFFAOYSA-N
XLogP6.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate?
The IUPAC name of O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate (CID 86758670) is O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate.
What is the SMILES notation for O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate?
The canonical SMILES for O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate is COC(=S)c1cc(-c2nc(-c3cc(F)cc(C(F)(F)F)c3)c(C)s2)c(C)s1.
What is the InChIKey of O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate?
The InChIKey is VALRRAUMSUNVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4NOS3/c1-8-13(7-14(26-8)17(25)24-3)16-23-15(9(2)27-16)10-4-11(18(20,21)22)6-12(19)5-10/h4-7H,1-3H3.
What are the key properties of O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate?
O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate has a molecular weight of 431.50 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate is sourced from PubChem (CID 86758670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).