benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate

C21H21NO2S — CID 44557232

IUPACbenzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)c1sc(-c2ccccc2)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO2S/c1-21(2,3)18-17(20(23)24-14-15-10-6-4-7-11-15)22-19(25-18)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
InChIKeyBYUWYMLIKBMLFE-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.46
Rot. Bonds4

About benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate

benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 44557232) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate
PubChem CID44557232
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Namebenzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)c1sc(-c2ccccc2)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO2S/c1-21(2,3)18-17(20(23)24-14-15-10-6-4-7-11-15)22-19(25-18)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
InChIKeyBYUWYMLIKBMLFE-UHFFFAOYSA-N
XLogP5.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
CID 142503574
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
benzyl 3-phenylquinoxaline-2-carboxylate
CID 132508697
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
CID 139483469
benzyl 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)-1,3-oxazole-4-carboxylate
CID 139763000
2-phenyl-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 154323409
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
2-[4-(methoxymethyl)-2-phenyl-1,3-thiazol-5-yl]propan-2-amine
CID 82440030
ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate
CID 174699502
benzyl 2-amino-2-hydroxypropanoate
CID 67630480

Frequently Asked Questions

What is the IUPAC name of benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate (CID 44557232) is benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate is CC(C)(C)c1sc(-c2ccccc2)nc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is BYUWYMLIKBMLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-21(2,3)18-17(20(23)24-14-15-10-6-4-7-11-15)22-19(25-18)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3.
What are the key properties of benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate?
benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 44557232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).