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

C11H15NO2S2 — CID 115090159

IUPAC3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(CC2CCSC2)s1
InChIInChI=1S/C11H15NO2S2/c13-11(14)2-1-9-6-12-10(16-9)5-8-3-4-15-7-8/h6,8H,1-5,7H2,(H,13,14)
InChIKeyKRCJFURDAJTNCH-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.46
Rot. Bonds5

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

3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 115090159) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID115090159
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Name3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(CC2CCSC2)s1
InChIInChI=1S/C11H15NO2S2/c13-11(14)2-1-9-6-12-10(16-9)5-8-3-4-15-7-8/h6,8H,1-5,7H2,(H,13,14)
InChIKeyKRCJFURDAJTNCH-UHFFFAOYSA-N
XLogP2.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 115090322
2-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]ethanamine
CID 115091155
3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 115091042
3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84771017
3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine
CID 115091179
3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 82424704
3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82424788
2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid
CID 115085336
3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
CID 115088202
1-[2-(thian-4-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol
CID 115090197
4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid
CID 165445009
3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82423049

Frequently Asked Questions

What is the IUPAC name of 3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid (CID 115090159) is 3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1cnc(CC2CCSC2)s1.
What is the InChIKey of 3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is KRCJFURDAJTNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S2/c13-11(14)2-1-9-6-12-10(16-9)5-8-3-4-15-7-8/h6,8H,1-5,7H2,(H,13,14).
What are the key properties of 3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid?
3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 257.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 115090159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).