6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one

C16H13ClF3NO3S — CID 175586647

IUPAC6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one
SMILESCC1(C)OC(=O)CC(c2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)O1
InChIInChI=1S/C16H13ClF3NO3S/c1-15(2)23-10(7-11(22)24-15)12-13(8-3-5-9(17)6-4-8)21-25-14(12)16(18,19)20/h3-6,10H,7H2,1-2H3
InChIKeyFRQWSKZYBKJEBI-UHFFFAOYSA-N
MW391.80 g/mol
LogP5.22
Rot. Bonds2

About 6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one

6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one (PubChem CID 175586647) has the molecular formula C16H13ClF3NO3S and a molecular weight of 391.80 g/mol. Its IUPAC name is 6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one
PubChem CID175586647
Molecular FormulaC16H13ClF3NO3S
Molecular Weight391.80 g/mol
Exact Mass391.03
IUPAC Name6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one
SMILESCC1(C)OC(=O)CC(c2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)O1
InChIInChI=1S/C16H13ClF3NO3S/c1-15(2)23-10(7-11(22)24-15)12-13(8-3-5-9(17)6-4-8)21-25-14(12)16(18,19)20/h3-6,10H,7H2,1-2H3
InChIKeyFRQWSKZYBKJEBI-UHFFFAOYSA-N
XLogP5.22
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.80
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one with MolForge

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Related Compounds

[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate
CID 174831826
methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
CID 174996624
3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
CID 141468358
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid
CID 90417633
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
CID 85472360
(3S)-5-(4-chlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 57385179
(4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol
CID 166656961
(7R)-7-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-5-one
CID 51688853
3-(5-chloro-2-pyridinyl)-4-ethyl-5-(trifluoromethyl)-1,2-thiazole
CID 166657357
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid
CID 85472618
4-chloro-3-methyl-5-(trifluoromethyl)-1,2-thiazole
CID 70865781
6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 5065311

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one?
The IUPAC name of 6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one (CID 175586647) is 6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one.
What is the SMILES notation for 6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one?
The canonical SMILES for 6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one is CC1(C)OC(=O)CC(c2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)O1.
What is the InChIKey of 6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one?
The InChIKey is FRQWSKZYBKJEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO3S/c1-15(2)23-10(7-11(22)24-15)12-13(8-3-5-9(17)6-4-8)21-25-14(12)16(18,19)20/h3-6,10H,7H2,1-2H3.
What are the key properties of 6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one?
6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one has a molecular weight of 391.80 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one is sourced from PubChem (CID 175586647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).