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

C9H8N2O2S2 — CID 70907462

IUPAC5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(-c2nccs2)nc1C(=O)O
InChIInChI=1S/C9H8N2O2S2/c1-2-5-6(9(12)13)11-8(15-5)7-10-3-4-14-7/h3-4H,2H2,1H3,(H,12,13)
InChIKeyCAXOPQUEAIQPJA-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.53
Rot. Bonds3

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

5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 70907462) has the molecular formula C9H8N2O2S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID70907462
Molecular FormulaC9H8N2O2S2
Molecular Weight240.31 g/mol
Exact Mass240.00
IUPAC Name5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(-c2nccs2)nc1C(=O)O
InChIInChI=1S/C9H8N2O2S2/c1-2-5-6(9(12)13)11-8(15-5)7-10-3-4-14-7/h3-4H,2H2,1H3,(H,12,13)
InChIKeyCAXOPQUEAIQPJA-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 5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid (CID 70907462) is 5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid is CCc1sc(-c2nccs2)nc1C(=O)O.
What is the InChIKey of 5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is CAXOPQUEAIQPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S2/c1-2-5-6(9(12)13)11-8(15-5)7-10-3-4-14-7/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid?
5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-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 5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70907462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).