6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one

C18H16F3NO4S — CID 175207154

IUPAC6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCOc1ccc(-c2nsc(CC(F)(F)F)c2C2=CC(=O)OC(C)(C)O2)cc1
InChIInChI=1S/C18H16F3NO4S/c1-17(2)25-12(8-14(23)26-17)15-13(9-18(19,20)21)27-22-16(15)10-4-6-11(24-3)7-5-10/h4-8H,9H2,1-3H3
InChIKeyCMWCOPQGGRBNJN-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.57
Rot. Bonds4

About 6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one

6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 175207154) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is 6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID175207154
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Name6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCOc1ccc(-c2nsc(CC(F)(F)F)c2C2=CC(=O)OC(C)(C)O2)cc1
InChIInChI=1S/C18H16F3NO4S/c1-17(2)25-12(8-14(23)26-17)15-13(9-18(19,20)21)27-22-16(15)10-4-6-11(24-3)7-5-10/h4-8H,9H2,1-3H3
InChIKeyCMWCOPQGGRBNJN-UHFFFAOYSA-N
XLogP4.57
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one with MolForge

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Related Compounds

2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid
CID 123917694
6-(4-methoxyphenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
CID 2931438
5-[2-(4-methoxyphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 25216337
(4-methoxyphenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone
CID 162692086
3,6-bis(4-methoxyphenyl)-4,5-bis(trifluoromethyl)pyridazine
CID 15369983
5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10710743
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682
3-(4-hydroxyphenyl)-5-methyl-1,2-thiazole-4-carboxylic acid;3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxylic acid
CID 159115802
2,3,4,5-tetrafluoro-6-(4-methoxyphenyl)pyridine
CID 102219519
6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane
CID 155732492
5-(4-methoxyphenyl)-3,3-dimethylfuran-2-one
CID 71442207
3-(4-methoxyphenyl)-4H-1,2,4-thiadiazol-5-one
CID 135697428

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one (CID 175207154) is 6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one is COc1ccc(-c2nsc(CC(F)(F)F)c2C2=CC(=O)OC(C)(C)O2)cc1.
What is the InChIKey of 6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is CMWCOPQGGRBNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-17(2)25-12(8-14(23)26-17)15-13(9-18(19,20)21)27-22-16(15)10-4-6-11(24-3)7-5-10/h4-8H,9H2,1-3H3.
What are the key properties of 6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 399.39 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 175207154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).