1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone

C20H28NO2S+ — CID 18432205

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone
SMILESCc1csc[n+]1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H27NO2S/c1-13-11-24-12-21(13)10-17(22)14-8-15(19(2,3)4)18(23)16(9-14)20(5,6)7/h8-9,11-12H,10H2,1-7H3/p+1
InChIKeyYAQVRYWYSYZPIP-UHFFFAOYSA-O
MW346.52 g/mol
LogP4.53
Rot. Bonds3

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone (PubChem CID 18432205) has the molecular formula C20H28NO2S+ and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone
PubChem CID18432205
Molecular FormulaC20H28NO2S+
Molecular Weight346.52 g/mol
Exact Mass346.18
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone
SMILESCc1csc[n+]1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H27NO2S/c1-13-11-24-12-21(13)10-17(22)14-8-15(19(2,3)4)18(23)16(9-14)20(5,6)7/h8-9,11-12H,10H2,1-7H3/p+1
InChIKeyYAQVRYWYSYZPIP-UHFFFAOYSA-O
XLogP4.53
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone 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

2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate
CID 90480238
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone
CID 2187630
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
CID 23724198

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone (CID 18432205) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone is Cc1csc[n+]1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone?
The InChIKey is YAQVRYWYSYZPIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27NO2S/c1-13-11-24-12-21(13)10-17(22)14-8-15(19(2,3)4)18(23)16(9-14)20(5,6)7/h8-9,11-12H,10H2,1-7H3/p+1.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone has a molecular weight of 346.52 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone is sourced from PubChem (CID 18432205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).