4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid

C16H20N2O2S — CID 80611927

IUPAC4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(C3CCCCCCC3)n2)c[nH]1
InChIInChI=1S/C16H20N2O2S/c19-16(20)13-8-12(9-17-13)14-10-21-15(18-14)11-6-4-2-1-3-5-7-11/h8-11,17H,1-7H2,(H,19,20)
InChIKeyGGYHTMOEAHYFMC-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.66
Rot. Bonds3

About 4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid

4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 80611927) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID80611927
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(C3CCCCCCC3)n2)c[nH]1
InChIInChI=1S/C16H20N2O2S/c19-16(20)13-8-12(9-17-13)14-10-21-15(18-14)11-6-4-2-1-3-5-7-11/h8-11,17H,1-7H2,(H,19,20)
InChIKeyGGYHTMOEAHYFMC-UHFFFAOYSA-N
XLogP4.66
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid (CID 80611927) is 4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2csc(C3CCCCCCC3)n2)c[nH]1.
What is the InChIKey of 4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is GGYHTMOEAHYFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-16(20)13-8-12(9-17-13)14-10-21-15(18-14)11-6-4-2-1-3-5-7-11/h8-11,17H,1-7H2,(H,19,20).
What are the key properties of 4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid?
4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 80611927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).