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

C26H28FN3O7S2 — CID 121289029

IUPAC2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide
SMILESCOc1ccccc1[C@H](Cc1cc(CCS(N)(=O)=O)c(=O)n2c(F)c(-c3ncco3)sc12)OC1CCOCC1
InChIInChI=1S/C26H28FN3O7S2/c1-34-20-5-3-2-4-19(20)21(37-18-6-10-35-11-7-18)15-17-14-16(8-13-39(28,32)33)25(31)30-23(27)22(38-26(17)30)24-29-9-12-36-24/h2-5,9,12,14,18,21H,6-8,10-11,13,15H2,1H3,(H2,28,32,33)/t21-/m0/s1
InChIKeyTULYCMARCQWNPF-NRFANRHFSA-N
MW577.66 g/mol
LogP3.47
Rot. Bonds10

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

2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide (PubChem CID 121289029) has the molecular formula C26H28FN3O7S2 and a molecular weight of 577.66 g/mol. Its IUPAC name is 2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide
PubChem CID121289029
Molecular FormulaC26H28FN3O7S2
Molecular Weight577.66 g/mol
Exact Mass577.14
IUPAC Name2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide
SMILESCOc1ccccc1[C@H](Cc1cc(CCS(N)(=O)=O)c(=O)n2c(F)c(-c3ncco3)sc12)OC1CCOCC1
InChIInChI=1S/C26H28FN3O7S2/c1-34-20-5-3-2-4-19(20)21(37-18-6-10-35-11-7-18)15-17-14-16(8-13-39(28,32)33)25(31)30-23(27)22(38-26(17)30)24-29-9-12-36-24/h2-5,9,12,14,18,21H,6-8,10-11,13,15H2,1H3,(H2,28,32,33)/t21-/m0/s1
InChIKeyTULYCMARCQWNPF-NRFANRHFSA-N
XLogP3.47
TPSA135.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide?
The IUPAC name of 2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide (CID 121289029) is 2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide.
What is the SMILES notation for 2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide?
The canonical SMILES for 2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide is COc1ccccc1[C@H](Cc1cc(CCS(N)(=O)=O)c(=O)n2c(F)c(-c3ncco3)sc12)OC1CCOCC1.
What is the InChIKey of 2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide?
The InChIKey is TULYCMARCQWNPF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28FN3O7S2/c1-34-20-5-3-2-4-19(20)21(37-18-6-10-35-11-7-18)15-17-14-16(8-13-39(28,32)33)25(31)30-23(27)22(38-26(17)30)24-29-9-12-36-24/h2-5,9,12,14,18,21H,6-8,10-11,13,15H2,1H3,(H2,28,32,33)/t21-/m0/s1.
What are the key properties of 2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide?
2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide has a molecular weight of 577.66 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]ethanesulfonamide is sourced from PubChem (CID 121289029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).