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

C29H31FN2O7S — CID 121289017

IUPAC2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)cc1[C@H](Cc1cc(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)sc12)OC1CCOCC1
InChIInChI=1S/C29H31FN2O7S/c1-16-24(25-31-9-12-38-25)40-27-17(13-21(26(33)32(16)27)29(2,3)28(34)35)14-23(39-19-7-10-37-11-8-19)20-15-18(30)5-6-22(20)36-4/h5-6,9,12-13,15,19,23H,7-8,10-11,14H2,1-4H3,(H,34,35)/t23-/m0/s1
InChIKeySPAFPQMAJCGNKT-QHCPKHFHSA-N
MW570.64 g/mol
LogP5.31
Rot. Bonds9

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

2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid (PubChem CID 121289017) has the molecular formula C29H31FN2O7S and a molecular weight of 570.64 g/mol. Its IUPAC name is 2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid
PubChem CID121289017
Molecular FormulaC29H31FN2O7S
Molecular Weight570.64 g/mol
Exact Mass570.18
IUPAC Name2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)cc1[C@H](Cc1cc(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)sc12)OC1CCOCC1
InChIInChI=1S/C29H31FN2O7S/c1-16-24(25-31-9-12-38-25)40-27-17(13-21(26(33)32(16)27)29(2,3)28(34)35)14-23(39-19-7-10-37-11-8-19)20-15-18(30)5-6-22(20)36-4/h5-6,9,12-13,15,19,23H,7-8,10-11,14H2,1-4H3,(H,34,35)/t23-/m0/s1
InChIKeySPAFPQMAJCGNKT-QHCPKHFHSA-N
XLogP5.31
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid (CID 121289017) is 2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid is COc1ccc(F)cc1[C@H](Cc1cc(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)sc12)OC1CCOCC1.
What is the InChIKey of 2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?
The InChIKey is SPAFPQMAJCGNKT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31FN2O7S/c1-16-24(25-31-9-12-38-25)40-27-17(13-21(26(33)32(16)27)29(2,3)28(34)35)14-23(39-19-7-10-37-11-8-19)20-15-18(30)5-6-22(20)36-4/h5-6,9,12-13,15,19,23H,7-8,10-11,14H2,1-4H3,(H,34,35)/t23-/m0/s1.
What are the key properties of 2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?
2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid has a molecular weight of 570.64 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121289017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).