2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid

C12H13NO3S — CID 106510717

IUPAC2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCc1ccc(-c2sc(CC)nc2C(=O)O)o1
InChIInChI=1S/C12H13NO3S/c1-3-7-5-6-8(16-7)11-10(12(14)15)13-9(4-2)17-11/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyIAMCRALMPPJRSS-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.23
Rot. Bonds4

About 2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid

2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106510717) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID106510717
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCc1ccc(-c2sc(CC)nc2C(=O)O)o1
InChIInChI=1S/C12H13NO3S/c1-3-7-5-6-8(16-7)11-10(12(14)15)13-9(4-2)17-11/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyIAMCRALMPPJRSS-UHFFFAOYSA-N
XLogP3.23
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid (CID 106510717) is 2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid is CCc1ccc(-c2sc(CC)nc2C(=O)O)o1.
What is the InChIKey of 2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is IAMCRALMPPJRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-3-7-5-6-8(16-7)11-10(12(14)15)13-9(4-2)17-11/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid?
2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106510717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).