2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile

C19H24N2OS — CID 2742452

IUPAC2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCC(C)(C)c1cc(-c2csc(CC#N)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H24N2OS/c1-18(2,3)13-9-12(10-14(17(13)22)19(4,5)6)15-11-23-16(21-15)7-8-20/h9-11,22H,7H2,1-6H3
InChIKeyYMRFJPUFPLPTGG-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.18
Rot. Bonds2

About 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile

2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 2742452) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID2742452
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCC(C)(C)c1cc(-c2csc(CC#N)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H24N2OS/c1-18(2,3)13-9-12(10-14(17(13)22)19(4,5)6)15-11-23-16(21-15)7-8-20/h9-11,22H,7H2,1-6H3
InChIKeyYMRFJPUFPLPTGG-UHFFFAOYSA-N
XLogP5.18
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

BN-82451 hydrochloride
CID 72941952
4-(2-Methyl-1,3-thiazol-4-yl)phenol
CID 591743
4-[2-(4-Hydroxyphenyl)-1,3-thiazol-4-yl]phenol
CID 135923569
2-(2-Phenyl-1,3-thiazol-4-yl)phenol
CID 800850
3-[2-(Aminomethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol
CID 17840777
2,6-Ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol
CID 25221005
2,6-Ditert-butyl-4-[2-(4-morpholin-4-yloxan-4-yl)-1,3-thiazol-4-yl]phenol
CID 25221007
2,6-Ditert-butyl-4-[2-[4-(dimethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol
CID 25222461
2,6-Ditert-butyl-4-[2-[4-(dimethylamino)thian-4-yl]-1,3-thiazol-4-yl]phenol
CID 25222465
2,6-Ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol
CID 25222679
2,6-Ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol
CID 25222681
4-(4-Methyl-1,3-thiazol-2-yl)phenol
CID 4962900

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile (CID 2742452) is 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile is CC(C)(C)c1cc(-c2csc(CC#N)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is YMRFJPUFPLPTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-18(2,3)13-9-12(10-14(17(13)22)19(4,5)6)15-11-23-16(21-15)7-8-20/h9-11,22H,7H2,1-6H3.
What are the key properties of 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile?
2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 328.48 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 2742452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).