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

C20H26N2O3S — CID 58456154

IUPAC4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCc1cc(N)cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3C)s2)c1
InChIInChI=1S/C20H26N2O3S/c1-11-7-13(9-14(21)8-11)16-10-22-18(26-16)20(25)6-5-15(17(23)24)19(3,4)12(20)2/h7-10,12,15,25H,5-6,21H2,1-4H3,(H,23,24)
InChIKeyKKNIJZWXHLFHLE-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.05
Rot. Bonds3

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

4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 58456154) 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-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID58456154
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCc1cc(N)cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3C)s2)c1
InChIInChI=1S/C20H26N2O3S/c1-11-7-13(9-14(21)8-11)16-10-22-18(26-16)20(25)6-5-15(17(23)24)19(3,4)12(20)2/h7-10,12,15,25H,5-6,21H2,1-4H3,(H,23,24)
InChIKeyKKNIJZWXHLFHLE-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 58456154) is 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2,3-trimethylcyclohexane-1-carboxylic acid is Cc1cc(N)cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3C)s2)c1.
What is the InChIKey of 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is KKNIJZWXHLFHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-11-7-13(9-14(21)8-11)16-10-22-18(26-16)20(25)6-5-15(17(23)24)19(3,4)12(20)2/h7-10,12,15,25H,5-6,21H2,1-4H3,(H,23,24).
What are the key properties of 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 374.51 g/mol, XLogP of 4.05, 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-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 58456154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).