3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one

C27H29FN2O7S2 — CID 158634713

IUPAC3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCOc1ccccc1[C@H](Cc1cc(CCS(C)(=O)=O)c(=O)n2c(F)c(-c3ncco3)sc12)OC1CCOCC1
InChIInChI=1S/C27H29FN2O7S2/c1-34-21-6-4-3-5-20(21)22(37-19-7-11-35-12-8-19)16-18-15-17(9-14-39(2,32)33)26(31)30-24(28)23(38-27(18)30)25-29-10-13-36-25/h3-6,10,13,15,19,22H,7-9,11-12,14,16H2,1-2H3/t22-/m0/s1
InChIKeyCNJSBJAUGLGELO-QFIPXVFZSA-N
MW576.67 g/mol
LogP4.23
Rot. Bonds10

About 3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one

3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 158634713) has the molecular formula C27H29FN2O7S2 and a molecular weight of 576.67 g/mol. Its IUPAC name is 3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one
PubChem CID158634713
Molecular FormulaC27H29FN2O7S2
Molecular Weight576.67 g/mol
Exact Mass576.14
IUPAC Name3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCOc1ccccc1[C@H](Cc1cc(CCS(C)(=O)=O)c(=O)n2c(F)c(-c3ncco3)sc12)OC1CCOCC1
InChIInChI=1S/C27H29FN2O7S2/c1-34-21-6-4-3-5-20(21)22(37-19-7-11-35-12-8-19)16-18-15-17(9-14-39(2,32)33)26(31)30-24(28)23(38-27(18)30)25-29-10-13-36-25/h3-6,10,13,15,19,22H,7-9,11-12,14,16H2,1-2H3/t22-/m0/s1
InChIKeyCNJSBJAUGLGELO-QFIPXVFZSA-N
XLogP4.23
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one?
The IUPAC name of 3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one (CID 158634713) is 3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for 3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one?
The canonical SMILES for 3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one is COc1ccccc1[C@H](Cc1cc(CCS(C)(=O)=O)c(=O)n2c(F)c(-c3ncco3)sc12)OC1CCOCC1.
What is the InChIKey of 3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one?
The InChIKey is CNJSBJAUGLGELO-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29FN2O7S2/c1-34-21-6-4-3-5-20(21)22(37-19-7-11-35-12-8-19)16-18-15-17(9-14-39(2,32)33)26(31)30-24(28)23(38-27(18)30)25-29-10-13-36-25/h3-6,10,13,15,19,22H,7-9,11-12,14,16H2,1-2H3/t22-/m0/s1.
What are the key properties of 3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one?
3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 576.67 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 158634713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).