3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid

C12H15NO5S — CID 175673901

IUPAC3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)c1ncsc1[C@H]1CCCO1
InChIInChI=1S/C12H15NO5S/c1-7(5-9(14)15)18-12(16)10-11(19-6-13-10)8-3-2-4-17-8/h6-8H,2-5H2,1H3,(H,14,15)/t7?,8-/m1/s1
InChIKeyGJWYUWIQJXILDM-BRFYHDHCSA-N
MW285.32 g/mol
LogP2.01
Rot. Bonds5

About 3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid

3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid (PubChem CID 175673901) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid.

Molecular Properties

Compound Name3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid
PubChem CID175673901
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)c1ncsc1[C@H]1CCCO1
InChIInChI=1S/C12H15NO5S/c1-7(5-9(14)15)18-12(16)10-11(19-6-13-10)8-3-2-4-17-8/h6-8H,2-5H2,1H3,(H,14,15)/t7?,8-/m1/s1
InChIKeyGJWYUWIQJXILDM-BRFYHDHCSA-N
XLogP2.01
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid?
The IUPAC name of 3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid (CID 175673901) is 3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid.
What is the SMILES notation for 3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid?
The canonical SMILES for 3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid is CC(CC(=O)O)OC(=O)c1ncsc1[C@H]1CCCO1.
What is the InChIKey of 3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid?
The InChIKey is GJWYUWIQJXILDM-BRFYHDHCSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-7(5-9(14)15)18-12(16)10-11(19-6-13-10)8-3-2-4-17-8/h6-8H,2-5H2,1H3,(H,14,15)/t7?,8-/m1/s1.
What are the key properties of 3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid?
3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid has a molecular weight of 285.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carbonyl]oxybutanoic acid is sourced from PubChem (CID 175673901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).