1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate

C99H122N8O4S7 — CID 158891468

IUPAC1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate
SMILESCC(=O)c1ccc2nc(C(C)(C)C)sc2c1.CCOC(=O)c1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C14H17NO2S.C13H15NOS.C12H15NO.5C12H15NS/c1-5-17-12(16)9-6-7-10-11(8-9)18-13(15-10)14(2,3)4;1-8(15)9-5-6-10-11(7-9)16-12(14-10)13(2,3)4;1-8-5-6-10-9(7-8)13-11(14-10)12(2,3)4;5*1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4/h6-8H,5H2,1-4H3;5-7H,1-4H3;6*5-7H,1-4H3
InChIKeyJEHGIULEOUNGFP-UHFFFAOYSA-N
MW1712.59 g/mol
LogP30.51
Rot. Bonds3

About 1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate

1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate (PubChem CID 158891468) has the molecular formula C99H122N8O4S7 and a molecular weight of 1712.59 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate
PubChem CID158891468
Molecular FormulaC99H122N8O4S7
Molecular Weight1712.59 g/mol
Exact Mass1710.76
IUPAC Name1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate
SMILESCC(=O)c1ccc2nc(C(C)(C)C)sc2c1.CCOC(=O)c1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C14H17NO2S.C13H15NOS.C12H15NO.5C12H15NS/c1-5-17-12(16)9-6-7-10-11(8-9)18-13(15-10)14(2,3)4;1-8(15)9-5-6-10-11(7-9)16-12(14-10)13(2,3)4;1-8-5-6-10-9(7-8)13-11(14-10)12(2,3)4;5*1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4/h6-8H,5H2,1-4H3;5-7H,1-4H3;6*5-7H,1-4H3
InChIKeyJEHGIULEOUNGFP-UHFFFAOYSA-N
XLogP30.51
TPSA159.63 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001712.59
LogP ≤ 530.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
CID 95909727
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
ethyl 2-bromo-1,3-benzoxazole-5-carboxylate
CID 131612632
ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate
CID 1214797
ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930233
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
CID 167547125
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(methylamino)ethanone
CID 117368327
2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane
CID 142320574
ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110825430
2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470356
ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930252
4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 108782581

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of 1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate (CID 158891468) is 1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for 1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for 1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate is CC(=O)c1ccc2nc(C(C)(C)C)sc2c1.CCOC(=O)c1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2oc(C(C)(C)C)nc2c1.
What is the InChIKey of 1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is JEHGIULEOUNGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S.C13H15NOS.C12H15NO.5C12H15NS/c1-5-17-12(16)9-6-7-10-11(8-9)18-13(15-10)14(2,3)4;1-8(15)9-5-6-10-11(7-9)16-12(14-10)13(2,3)4;1-8-5-6-10-9(7-8)13-11(14-10)12(2,3)4;5*1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4/h6-8H,5H2,1-4H3;5-7H,1-4H3;6*5-7H,1-4H3.
What are the key properties of 1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate?
1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 1712.59 g/mol, XLogP of 30.51, 3 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 158891468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).