2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione

C21H23NO3S — CID 59562436

IUPAC2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione
SMILESCc1ccc(-c2nc(C3C(=O)C(C)(C)C(=O)C(C)(C)C3=O)c(C)s2)cc1
InChIInChI=1S/C21H23NO3S/c1-11-7-9-13(10-8-11)18-22-15(12(2)26-18)14-16(23)20(3,4)19(25)21(5,6)17(14)24/h7-10,14H,1-6H3
InChIKeyBSSARIYNIVCWEI-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.28
Rot. Bonds2

About 2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione

2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione (PubChem CID 59562436) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione
PubChem CID59562436
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione
SMILESCc1ccc(-c2nc(C3C(=O)C(C)(C)C(=O)C(C)(C)C3=O)c(C)s2)cc1
InChIInChI=1S/C21H23NO3S/c1-11-7-9-13(10-8-11)18-22-15(12(2)26-18)14-16(23)20(3,4)19(25)21(5,6)17(14)24/h7-10,14H,1-6H3
InChIKeyBSSARIYNIVCWEI-UHFFFAOYSA-N
XLogP4.28
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione (CID 59562436) is 2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione is Cc1ccc(-c2nc(C3C(=O)C(C)(C)C(=O)C(C)(C)C3=O)c(C)s2)cc1.
What is the InChIKey of 2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione?
The InChIKey is BSSARIYNIVCWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-11-7-9-13(10-8-11)18-22-15(12(2)26-18)14-16(23)20(3,4)19(25)21(5,6)17(14)24/h7-10,14H,1-6H3.
What are the key properties of 2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione has a molecular weight of 369.49 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione is sourced from PubChem (CID 59562436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).