2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid

C16H15NO3S — CID 114360623

IUPAC2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(-c2c(C)oc3ccccc23)sc1C(=O)O
InChIInChI=1S/C16H15NO3S/c1-3-6-11-14(16(18)19)21-15(17-11)13-9(2)20-12-8-5-4-7-10(12)13/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)
InChIKeyKABAJVBFCXPGSJ-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.52
Rot. Bonds4

About 2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid

2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114360623) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID114360623
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(-c2c(C)oc3ccccc23)sc1C(=O)O
InChIInChI=1S/C16H15NO3S/c1-3-6-11-14(16(18)19)21-15(17-11)13-9(2)20-12-8-5-4-7-10(12)13/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)
InChIKeyKABAJVBFCXPGSJ-UHFFFAOYSA-N
XLogP4.52
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485214
2-ethyl-5-(2-methyl-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylic acid
CID 106510771
2-(5-bromothiophen-2-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359674
2-(3-chloro-4-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106817947
2-(2-ethylpyrazol-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114556534
2-(4-methylsulfanylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106847725
2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 103083519
2-(N,2-dimethylanilino)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62766149
4-propyl-2-(2-propylpyrazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 114556533
2-(5-bromo-2-pyridinyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359583
2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid
CID 13015610
2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154835

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid (CID 114360623) is 2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(-c2c(C)oc3ccccc23)sc1C(=O)O.
What is the InChIKey of 2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KABAJVBFCXPGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-3-6-11-14(16(18)19)21-15(17-11)13-9(2)20-12-8-5-4-7-10(12)13/h4-5,7-8H,3,6H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid?
2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).