3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid

C12H17NO2S2 — CID 115088202

IUPAC3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(CC2CCSCC2)n1
InChIInChI=1S/C12H17NO2S2/c14-12(15)2-1-10-8-17-11(13-10)7-9-3-5-16-6-4-9/h8-9H,1-7H2,(H,14,15)
InChIKeyYZLNTTAZCWUEGF-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.85
Rot. Bonds5

About 3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid

3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 115088202) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID115088202
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(CC2CCSCC2)n1
InChIInChI=1S/C12H17NO2S2/c14-12(15)2-1-10-8-17-11(13-10)7-9-3-5-16-6-4-9/h8-9H,1-7H2,(H,14,15)
InChIKeyYZLNTTAZCWUEGF-UHFFFAOYSA-N
XLogP2.85
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]ethanamine
CID 115088155
[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]methanamine
CID 115088124
3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
CID 115088049
N-methyl-2-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]ethanamine
CID 115088156
3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
CID 115088740
3-[2-(thiolan-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 115087775
1-[2-(thiolan-3-ylmethyl)-1,3-thiazol-4-yl]propan-2-one
CID 115087946
3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine
CID 115088024
3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid
CID 103485574
3-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
CID 39237748
3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
CID 82120518
3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 115090159

Frequently Asked Questions

What is the IUPAC name of 3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid (CID 115088202) is 3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(CC2CCSCC2)n1.
What is the InChIKey of 3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is YZLNTTAZCWUEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c14-12(15)2-1-10-8-17-11(13-10)7-9-3-5-16-6-4-9/h8-9H,1-7H2,(H,14,15).
What are the key properties of 3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 271.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 115088202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).