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

C9H8N2O2S2 — CID 83297937

IUPAC4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cncs2)sc1C(=O)O
InChIInChI=1S/C9H8N2O2S2/c1-2-5-7(9(12)13)15-8(11-5)6-3-10-4-14-6/h3-4H,2H2,1H3,(H,12,13)
InChIKeyCIOPNCHSLMKXOF-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.53
Rot. Bonds3

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

4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 83297937) has the molecular formula C9H8N2O2S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID83297937
Molecular FormulaC9H8N2O2S2
Molecular Weight240.31 g/mol
Exact Mass240.00
IUPAC Name4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cncs2)sc1C(=O)O
InChIInChI=1S/C9H8N2O2S2/c1-2-5-7(9(12)13)15-8(11-5)6-3-10-4-14-6/h3-4H,2H2,1H3,(H,12,13)
InChIKeyCIOPNCHSLMKXOF-UHFFFAOYSA-N
XLogP2.53
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid (CID 83297937) is 4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2cncs2)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is CIOPNCHSLMKXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S2/c1-2-5-7(9(12)13)15-8(11-5)6-3-10-4-14-6/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 240.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 83297937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).