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

C20H29NO2S — CID 87603518

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone
SMILESCC1=CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CS1
InChIInChI=1S/C20H29NO2S/c1-13-10-21(12-24-13)11-17(22)14-8-15(19(2,3)4)18(23)16(9-14)20(5,6)7/h8-10,23H,11-12H2,1-7H3
InChIKeyNWCMUMFICMTYPM-UHFFFAOYSA-N
MW347.52 g/mol
LogP5.04
Rot. Bonds3

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone (PubChem CID 87603518) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone
PubChem CID87603518
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone
SMILESCC1=CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CS1
InChIInChI=1S/C20H29NO2S/c1-13-10-21(12-24-13)11-17(22)14-8-15(19(2,3)4)18(23)16(9-14)20(5,6)7/h8-10,23H,11-12H2,1-7H3
InChIKeyNWCMUMFICMTYPM-UHFFFAOYSA-N
XLogP5.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
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)-2-ethylsulfanylethanone
CID 21480176
CID 153384878
CID 153384878
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone
CID 18432205
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
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol
CID 141047471
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone (CID 87603518) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone is CC1=CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CS1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone?
The InChIKey is NWCMUMFICMTYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-13-10-21(12-24-13)11-17(22)14-8-15(19(2,3)4)18(23)16(9-14)20(5,6)7/h8-10,23H,11-12H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone has a molecular weight of 347.52 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-methyl-2H-1,3-thiazol-3-yl)ethanone is sourced from PubChem (CID 87603518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).