tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole

C142H215ClN6O8S5 — CID 159294664

IUPACtris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)c1nc2ccccc2s1.CCC(C)C#N.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccccc1.CCC(C)c1nc2cc(-c3ccccc3)ccc2s1
InChIInChI=1S/3C19H19NO2S.C17H17NS.C13H18O2.C12H15NS.C10H13Cl.C10H14.C5H9N.18CH4/c3*1-4-19(2,3)18(21)22-15-11-7-5-9-13(15)17-20-14-10-6-8-12-16(14)23-17;1-3-12(2)17-18-15-11-14(9-10-16(15)19-17)13-7-5-4-6-8-13;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-4-12(2,3)11-13-9-7-5-6-8-10(9)14-11;1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-3-5(2)4-6;;;;;;;;;;;;;;;;;;/h3*5-12H,4H2,1-3H3;4-12H,3H2,1-2H3;5-9H,4,10H2,1-3H3;5-8H,4H2,1-3H3;4-8H,3H2,1-2H3;4-9H,3H2,1-2H3;5H,3H2,1-2H3;18*1H4
InChIKeyLAOCEMXDZPSMFZ-UHFFFAOYSA-N
MW2330.10 g/mol
LogP48.60
Rot. Bonds26

About tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole

tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole (PubChem CID 159294664) has the molecular formula C142H215ClN6O8S5 and a molecular weight of 2330.10 g/mol. Its IUPAC name is tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Nametris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole
PubChem CID159294664
Molecular FormulaC142H215ClN6O8S5
Molecular Weight2330.10 g/mol
Exact Mass2327.49
IUPAC Nametris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)c1nc2ccccc2s1.CCC(C)C#N.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccccc1.CCC(C)c1nc2cc(-c3ccccc3)ccc2s1
InChIInChI=1S/3C19H19NO2S.C17H17NS.C13H18O2.C12H15NS.C10H13Cl.C10H14.C5H9N.18CH4/c3*1-4-19(2,3)18(21)22-15-11-7-5-9-13(15)17-20-14-10-6-8-12-16(14)23-17;1-3-12(2)17-18-15-11-14(9-10-16(15)19-17)13-7-5-4-6-8-13;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-4-12(2,3)11-13-9-7-5-6-8-10(9)14-11;1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-3-5(2)4-6;;;;;;;;;;;;;;;;;;/h3*5-12H,4H2,1-3H3;4-12H,3H2,1-2H3;5-9H,4,10H2,1-3H3;5-8H,4H2,1-3H3;4-8H,3H2,1-2H3;4-9H,3H2,1-2H3;5H,3H2,1-2H3;18*1H4
InChIKeyLAOCEMXDZPSMFZ-UHFFFAOYSA-N
XLogP48.60
TPSA193.44 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002330.10
LogP ≤ 548.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole?
The IUPAC name of tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole (CID 159294664) is tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole?
The canonical SMILES for tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)c1nc2ccccc2s1.CCC(C)C#N.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccccc1.CCC(C)c1nc2cc(-c3ccccc3)ccc2s1.
What is the InChIKey of tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole?
The InChIKey is LAOCEMXDZPSMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H19NO2S.C17H17NS.C13H18O2.C12H15NS.C10H13Cl.C10H14.C5H9N.18CH4/c3*1-4-19(2,3)18(21)22-15-11-7-5-9-13(15)17-20-14-10-6-8-12-16(14)23-17;1-3-12(2)17-18-15-11-14(9-10-16(15)19-17)13-7-5-4-6-8-13;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-4-12(2,3)11-13-9-7-5-6-8-10(9)14-11;1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-3-5(2)4-6;;;;;;;;;;;;;;;;;;/h3*5-12H,4H2,1-3H3;4-12H,3H2,1-2H3;5-9H,4,10H2,1-3H3;5-8H,4H2,1-3H3;4-8H,3H2,1-2H3;4-9H,3H2,1-2H3;5H,3H2,1-2H3;18*1H4.
What are the key properties of tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole?
tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole has a molecular weight of 2330.10 g/mol, XLogP of 48.60, 26 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;2-butan-2-yl-5-phenyl-1,3-benzothiazole;methane;2-methylbutanenitrile;2-(2-methylbutan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 159294664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).