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

C16H20N2O2S — CID 79692524

IUPAC4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCCC1CCCC(c2nc(-c3c[nH]c(C(=O)O)c3)cs2)C1
InChIInChI=1S/C16H20N2O2S/c1-2-10-4-3-5-11(6-10)15-18-14(9-21-15)12-7-13(16(19)20)17-8-12/h7-11,17H,2-6H2,1H3,(H,19,20)
InChIKeySDIBPLYDRUKUII-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.52
Rot. Bonds4

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

4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 79692524) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID79692524
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCCC1CCCC(c2nc(-c3c[nH]c(C(=O)O)c3)cs2)C1
InChIInChI=1S/C16H20N2O2S/c1-2-10-4-3-5-11(6-10)15-18-14(9-21-15)12-7-13(16(19)20)17-8-12/h7-11,17H,2-6H2,1H3,(H,19,20)
InChIKeySDIBPLYDRUKUII-UHFFFAOYSA-N
XLogP4.52
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 80611927
2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid
CID 65401658
4-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 79689935
[4-(2-cyclopropyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 35618751
[3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 43422248
1-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]ethanamine
CID 65415626
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 61410786
1-[2-(3-ethylcyclopentyl)-1,3-thiazol-4-yl]ethanone
CID 65404993
4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 79691803
2-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 114275580
1-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperidine-3-carboxylic acid
CID 16780162
2-[2-(3-ethylcyclopentyl)-1,3-thiazol-4-yl]acetic acid
CID 65409041

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 79692524) is 4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is CCC1CCCC(c2nc(-c3c[nH]c(C(=O)O)c3)cs2)C1.
What is the InChIKey of 4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is SDIBPLYDRUKUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-10-4-3-5-11(6-10)15-18-14(9-21-15)12-7-13(16(19)20)17-8-12/h7-11,17H,2-6H2,1H3,(H,19,20).
What are the key properties of 4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 79692524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).