4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid

C20H26N2O3S — CID 67262033

IUPAC4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid
SMILESCc1cc(N)cc(-c2cnc(C3(O)CCC(C)(C(=O)O)C(C)(C)C3)s2)c1
InChIInChI=1S/C20H26N2O3S/c1-12-7-13(9-14(21)8-12)15-10-22-16(26-15)20(25)6-5-19(4,17(23)24)18(2,3)11-20/h7-10,25H,5-6,11,21H2,1-4H3,(H,23,24)
InChIKeyUCWKBMZHKZOYQO-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.19
Rot. Bonds3

About 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid

4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid (PubChem CID 67262033) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid
PubChem CID67262033
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid
SMILESCc1cc(N)cc(-c2cnc(C3(O)CCC(C)(C(=O)O)C(C)(C)C3)s2)c1
InChIInChI=1S/C20H26N2O3S/c1-12-7-13(9-14(21)8-12)15-10-22-16(26-15)20(25)6-5-19(4,17(23)24)18(2,3)11-20/h7-10,25H,5-6,11,21H2,1-4H3,(H,23,24)
InChIKeyUCWKBMZHKZOYQO-UHFFFAOYSA-N
XLogP4.19
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid (CID 67262033) is 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid is Cc1cc(N)cc(-c2cnc(C3(O)CCC(C)(C(=O)O)C(C)(C)C3)s2)c1.
What is the InChIKey of 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is UCWKBMZHKZOYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-12-7-13(9-14(21)8-12)15-10-22-16(26-15)20(25)6-5-19(4,17(23)24)18(2,3)11-20/h7-10,25H,5-6,11,21H2,1-4H3,(H,23,24).
What are the key properties of 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid?
4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 374.51 g/mol, XLogP of 4.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67262033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).