3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid

C12H13NO2S2 — CID 103485287

IUPAC3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCc1cc(-c2nc(CCC(=O)O)cs2)c(C)s1
InChIInChI=1S/C12H13NO2S2/c1-7-5-10(8(2)17-7)12-13-9(6-16-12)3-4-11(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyRJOFELYKAGODEQ-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.51
Rot. Bonds4

About 3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid

3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103485287) has the molecular formula C12H13NO2S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103485287
Molecular FormulaC12H13NO2S2
Molecular Weight267.37 g/mol
Exact Mass267.04
IUPAC Name3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCc1cc(-c2nc(CCC(=O)O)cs2)c(C)s1
InChIInChI=1S/C12H13NO2S2/c1-7-5-10(8(2)17-7)12-13-9(6-16-12)3-4-11(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyRJOFELYKAGODEQ-UHFFFAOYSA-N
XLogP3.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid (CID 103485287) is 3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid is Cc1cc(-c2nc(CCC(=O)O)cs2)c(C)s1.
What is the InChIKey of 3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is RJOFELYKAGODEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-7-5-10(8(2)17-7)12-13-9(6-16-12)3-4-11(14)15/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 267.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103485287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).