2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid

C16H14F2N2O4S — CID 122107527

IUPAC2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1coc(-c2c(F)cccc2F)n1
InChIInChI=1S/C16H14F2N2O4S/c17-10-2-1-3-11(18)14(10)15-19-12(7-24-15)16(23)20-4-5-25-8-9(20)6-13(21)22/h1-3,7,9H,4-6,8H2,(H,21,22)
InChIKeyPEYIWLNTYBFOFI-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.65
Rot. Bonds4

About 2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 122107527) has the molecular formula C16H14F2N2O4S and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID122107527
Molecular FormulaC16H14F2N2O4S
Molecular Weight368.36 g/mol
Exact Mass368.06
IUPAC Name2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1coc(-c2c(F)cccc2F)n1
InChIInChI=1S/C16H14F2N2O4S/c17-10-2-1-3-11(18)14(10)15-19-12(7-24-15)16(23)20-4-5-25-8-9(20)6-13(21)22/h1-3,7,9H,4-6,8H2,(H,21,22)
InChIKeyPEYIWLNTYBFOFI-UHFFFAOYSA-N
XLogP2.65
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid (CID 122107527) is 2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1coc(-c2c(F)cccc2F)n1.
What is the InChIKey of 2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is PEYIWLNTYBFOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4S/c17-10-2-1-3-11(18)14(10)15-19-12(7-24-15)16(23)20-4-5-25-8-9(20)6-13(21)22/h1-3,7,9H,4-6,8H2,(H,21,22).
What are the key properties of 2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 368.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 122107527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).