2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one

C24H27F2NO3S — CID 11848172

IUPAC2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C(CN2C(=O)CSC2c2c(F)cccc2F)C2(O)CCCCC2)cc1
InChIInChI=1S/C24H27F2NO3S/c1-30-17-10-8-16(9-11-17)18(24(29)12-3-2-4-13-24)14-27-21(28)15-31-23(27)22-19(25)6-5-7-20(22)26/h5-11,18,23,29H,2-4,12-15H2,1H3
InChIKeyOVOFELOUAQFODB-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.03
Rot. Bonds6

About 2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one

2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 11848172) has the molecular formula C24H27F2NO3S and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
PubChem CID11848172
Molecular FormulaC24H27F2NO3S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C(CN2C(=O)CSC2c2c(F)cccc2F)C2(O)CCCCC2)cc1
InChIInChI=1S/C24H27F2NO3S/c1-30-17-10-8-16(9-11-17)18(24(29)12-3-2-4-13-24)14-27-21(28)15-31-23(27)22-19(25)6-5-7-20(22)26/h5-11,18,23,29H,2-4,12-15H2,1H3
InChIKeyOVOFELOUAQFODB-UHFFFAOYSA-N
XLogP5.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one (CID 11848172) is 2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one is COc1ccc(C(CN2C(=O)CSC2c2c(F)cccc2F)C2(O)CCCCC2)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is OVOFELOUAQFODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO3S/c1-30-17-10-8-16(9-11-17)18(24(29)12-3-2-4-13-24)14-27-21(28)15-31-23(27)22-19(25)6-5-7-20(22)26/h5-11,18,23,29H,2-4,12-15H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one?
2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 447.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-3-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 11848172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).