3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid

C15H13NO3S — CID 103485214

IUPAC3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCc1oc2ccccc2c1-c1nc(CCC(=O)O)cs1
InChIInChI=1S/C15H13NO3S/c1-9-14(11-4-2-3-5-12(11)19-9)15-16-10(8-20-15)6-7-13(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyWNSCQSRJJMSZNP-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.88
Rot. Bonds4

About 3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid

3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103485214) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103485214
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCc1oc2ccccc2c1-c1nc(CCC(=O)O)cs1
InChIInChI=1S/C15H13NO3S/c1-9-14(11-4-2-3-5-12(11)19-9)15-16-10(8-20-15)6-7-13(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyWNSCQSRJJMSZNP-UHFFFAOYSA-N
XLogP3.88
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485219
2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114360623
3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid
CID 103485544
3-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
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3-[2-(5-methylpyrimidin-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485662
3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485287
3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485307
3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 82501467
2-ethyl-5-(2-methyl-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylic acid
CID 106510771
3-[2-[4-(difluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 103485230
2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 22689380
3-[2-[ethyl(propyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486149

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid (CID 103485214) is 3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid is Cc1oc2ccccc2c1-c1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is WNSCQSRJJMSZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-9-14(11-4-2-3-5-12(11)19-9)15-16-10(8-20-15)6-7-13(17)18/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103485214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).