2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H14F3N3OS2 — CID 38022028

IUPAC2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccccc1-c1nc(CSc2nc(C)cc(C(F)(F)F)c2C#N)cs1
InChIInChI=1S/C19H14F3N3OS2/c1-11-7-15(19(20,21)22)14(8-23)18(24-11)28-10-12-9-27-17(25-12)13-5-3-4-6-16(13)26-2/h3-7,9H,10H2,1-2H3
InChIKeyWWSXZCIXPCLVSR-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.70
Rot. Bonds5

About 2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 38022028) has the molecular formula C19H14F3N3OS2 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID38022028
Molecular FormulaC19H14F3N3OS2
Molecular Weight421.47 g/mol
Exact Mass421.05
IUPAC Name2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccccc1-c1nc(CSc2nc(C)cc(C(F)(F)F)c2C#N)cs1
InChIInChI=1S/C19H14F3N3OS2/c1-11-7-15(19(20,21)22)14(8-23)18(24-11)28-10-12-9-27-17(25-12)13-5-3-4-6-16(13)26-2/h3-7,9H,10H2,1-2H3
InChIKeyWWSXZCIXPCLVSR-UHFFFAOYSA-N
XLogP5.70
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 38022028) is 2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccccc1-c1nc(CSc2nc(C)cc(C(F)(F)F)c2C#N)cs1.
What is the InChIKey of 2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is WWSXZCIXPCLVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3OS2/c1-11-7-15(19(20,21)22)14(8-23)18(24-11)28-10-12-9-27-17(25-12)13-5-3-4-6-16(13)26-2/h3-7,9H,10H2,1-2H3.
What are the key properties of 2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 421.47 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 38022028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).