4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

C16H20N2O2S — CID 79689935

IUPAC4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC1(C)CCC(c2nc(-c3c[nH]c(C(=O)O)c3)cs2)CC1
InChIInChI=1S/C16H20N2O2S/c1-16(2)5-3-10(4-6-16)14-18-13(9-21-14)11-7-12(15(19)20)17-8-11/h7-10,17H,3-6H2,1-2H3,(H,19,20)
InChIKeyXMSWULQHIKKLFH-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.52
Rot. Bonds3

About 4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 79689935) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID79689935
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC1(C)CCC(c2nc(-c3c[nH]c(C(=O)O)c3)cs2)CC1
InChIInChI=1S/C16H20N2O2S/c1-16(2)5-3-10(4-6-16)14-18-13(9-21-14)11-7-12(15(19)20)17-8-11/h7-10,17H,3-6H2,1-2H3,(H,19,20)
InChIKeyXMSWULQHIKKLFH-UHFFFAOYSA-N
XLogP4.52
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 79689935) is 4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is CC1(C)CCC(c2nc(-c3c[nH]c(C(=O)O)c3)cs2)CC1.
What is the InChIKey of 4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is XMSWULQHIKKLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(2)5-3-10(4-6-16)14-18-13(9-21-14)11-7-12(15(19)20)17-8-11/h7-10,17H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 304.42 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 79689935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).