4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C22H27NO2S — CID 66683926

IUPAC4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3nc(C(C)(C)C)cs3)C2=O)c(C)c1
InChIInChI=1S/C22H27NO2S/c1-12-7-13(2)19(14(3)8-12)20-16(24)9-15(21(20)25)10-18-23-17(11-26-18)22(4,5)6/h7-8,11,15,20H,9-10H2,1-6H3
InChIKeyZDESTYRSHASLRX-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.85
Rot. Bonds3

About 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 66683926) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID66683926
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3nc(C(C)(C)C)cs3)C2=O)c(C)c1
InChIInChI=1S/C22H27NO2S/c1-12-7-13(2)19(14(3)8-12)20-16(24)9-15(21(20)25)10-18-23-17(11-26-18)22(4,5)6/h7-8,11,15,20H,9-10H2,1-6H3
InChIKeyZDESTYRSHASLRX-UHFFFAOYSA-N
XLogP4.85
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 66683926) is 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(Cc3nc(C(C)(C)C)cs3)C2=O)c(C)c1.
What is the InChIKey of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is ZDESTYRSHASLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-12-7-13(2)19(14(3)8-12)20-16(24)9-15(21(20)25)10-18-23-17(11-26-18)22(4,5)6/h7-8,11,15,20H,9-10H2,1-6H3.
What are the key properties of 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 369.53 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 66683926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).