3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one

C18H14ClF3N2O3S — CID 34964059

IUPAC3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCOc1ccc(-c2nc(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cs2)c(OC)c1
InChIInChI=1S/C18H14ClF3N2O3S/c1-26-12-3-4-13(15(6-12)27-2)16-23-11(9-28-16)8-24-7-10(18(20,21)22)5-14(19)17(24)25/h3-7,9H,8H2,1-2H3
InChIKeyDWGPADUSICXXLB-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.71
Rot. Bonds5

About 3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one

3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 34964059) has the molecular formula C18H14ClF3N2O3S and a molecular weight of 430.84 g/mol. Its IUPAC name is 3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID34964059
Molecular FormulaC18H14ClF3N2O3S
Molecular Weight430.84 g/mol
Exact Mass430.04
IUPAC Name3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCOc1ccc(-c2nc(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cs2)c(OC)c1
InChIInChI=1S/C18H14ClF3N2O3S/c1-26-12-3-4-13(15(6-12)27-2)16-23-11(9-28-16)8-24-7-10(18(20,21)22)5-14(19)17(24)25/h3-7,9H,8H2,1-2H3
InChIKeyDWGPADUSICXXLB-UHFFFAOYSA-N
XLogP4.71
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one (CID 34964059) is 3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one is COc1ccc(-c2nc(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cs2)c(OC)c1.
What is the InChIKey of 3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is DWGPADUSICXXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3S/c1-26-12-3-4-13(15(6-12)27-2)16-23-11(9-28-16)8-24-7-10(18(20,21)22)5-14(19)17(24)25/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 430.84 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 34964059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).