3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid

C12H17NO3S — CID 115091042

IUPAC3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(CC2CCCCO2)s1
InChIInChI=1S/C12H17NO3S/c14-12(15)5-4-10-8-13-11(17-10)7-9-3-1-2-6-16-9/h8-9H,1-7H2,(H,14,15)
InChIKeyNWTCWHIAMFRJGH-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.27
Rot. Bonds5

About 3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid

3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 115091042) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID115091042
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(CC2CCCCO2)s1
InChIInChI=1S/C12H17NO3S/c14-12(15)5-4-10-8-13-11(17-10)7-9-3-1-2-6-16-9/h8-9H,1-7H2,(H,14,15)
InChIKeyNWTCWHIAMFRJGH-UHFFFAOYSA-N
XLogP2.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(oxolan-2-ylmethyl)-1,3-thiazol-5-yl]propan-2-one
CID 115090785
3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]propanoic acid
CID 115044288
3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 115090322
3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 115090159
N-methyl-3-[2-(oxolan-2-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine
CID 115090865
3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 82424704
3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84771017
2-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propan-1-ol
CID 115090950
4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 114359333
N-methyl-1-[2-(oxolan-2-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine
CID 115090839
3-[(2R)-oxan-2-yl]propanoic acid;hydrochloride
CID 162327782
3-[2-(1-ethylpiperidin-3-yl)-1,3-thiazol-5-yl]propanoic acid
CID 115090461

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid (CID 115091042) is 3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1cnc(CC2CCCCO2)s1.
What is the InChIKey of 3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is NWTCWHIAMFRJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c14-12(15)5-4-10-8-13-11(17-10)7-9-3-1-2-6-16-9/h8-9H,1-7H2,(H,14,15).
What are the key properties of 3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid?
3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 115091042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).