2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid

C15H15NO4S — CID 43322539

IUPAC2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCOc1cc2c(cc1-c1nc(C(=O)O)cs1)OC(C)C2
InChIInChI=1S/C15H15NO4S/c1-3-19-13-5-9-4-8(2)20-12(9)6-10(13)14-16-11(7-21-14)15(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyMCVIVFNRINHCDZ-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.23
Rot. Bonds4

About 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid

2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 43322539) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID43322539
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCOc1cc2c(cc1-c1nc(C(=O)O)cs1)OC(C)C2
InChIInChI=1S/C15H15NO4S/c1-3-19-13-5-9-4-8(2)20-12(9)6-10(13)14-16-11(7-21-14)15(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyMCVIVFNRINHCDZ-UHFFFAOYSA-N
XLogP3.23
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid (CID 43322539) is 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid is CCOc1cc2c(cc1-c1nc(C(=O)O)cs1)OC(C)C2.
What is the InChIKey of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is MCVIVFNRINHCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-3-19-13-5-9-4-8(2)20-12(9)6-10(13)14-16-11(7-21-14)15(17)18/h5-8H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid?
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 43322539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).