1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid

C24H26N2O3S — CID 3833542

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2csc(COc3ccccc3)n2)n1CCC1=CCCCC1
InChIInChI=1S/C24H26N2O3S/c1-17-20(24(27)28)14-22(26(17)13-12-18-8-4-2-5-9-18)21-16-30-23(25-21)15-29-19-10-6-3-7-11-19/h3,6-8,10-11,14,16H,2,4-5,9,12-13,15H2,1H3,(H,27,28)
InChIKeyFHNCCIHPPYFDPN-UHFFFAOYSA-N
MW422.55 g/mol
LogP6.09
Rot. Bonds8

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid (PubChem CID 3833542) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid
PubChem CID3833542
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2csc(COc3ccccc3)n2)n1CCC1=CCCCC1
InChIInChI=1S/C24H26N2O3S/c1-17-20(24(27)28)14-22(26(17)13-12-18-8-4-2-5-9-18)21-16-30-23(25-21)15-29-19-10-6-3-7-11-19/h3,6-8,10-11,14,16H,2,4-5,9,12-13,15H2,1H3,(H,27,28)
InChIKeyFHNCCIHPPYFDPN-UHFFFAOYSA-N
XLogP6.09
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3867094
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3707554
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
CID 3809856
N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 4983821
N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3862855
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 5158392
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 5158390
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 5010950
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 3861353
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 4983813
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3557920
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5131138

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid (CID 3833542) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2csc(COc3ccccc3)n2)n1CCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid?
The InChIKey is FHNCCIHPPYFDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-17-20(24(27)28)14-22(26(17)13-12-18-8-4-2-5-9-18)21-16-30-23(25-21)15-29-19-10-6-3-7-11-19/h3,6-8,10-11,14,16H,2,4-5,9,12-13,15H2,1H3,(H,27,28).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid has a molecular weight of 422.55 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3833542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).