bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile

C129H175N7O8S6 — CID 159593263

IUPACbis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccc(-c2nc3ccccc3s2)cc1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)C#N.CCC(C)c1ccc(-c2nc3ccccc3s2)cc1.CCC(C)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/4C19H19NO2S.2C17H17NS.C5H9N.14CH4/c1-12(2)13(3)19(21)22-16-10-6-4-8-14(16)18-20-15-9-5-7-11-17(15)23-18;2*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;1-4-19(2,3)18(21)22-14-11-9-13(10-12-14)17-20-15-7-5-6-8-16(15)23-17;2*1-3-12(2)13-8-10-14(11-9-13)17-18-15-6-4-5-7-16(15)19-17;1-3-5(2)4-6;;;;;;;;;;;;;;/h4-13H,1-3H3;3*5-12H,4H2,1-3H3;2*4-12H,3H2,1-2H3;5H,3H2,1-2H3;14*1H4
InChIKeyMKMWFHCADXADHD-UHFFFAOYSA-N
MW2144.26 g/mol
LogP42.49
Rot. Bonds23

About bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile

bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile (PubChem CID 159593263) has the molecular formula C129H175N7O8S6 and a molecular weight of 2144.26 g/mol. Its IUPAC name is bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile.

Molecular Properties

Compound Namebis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile
PubChem CID159593263
Molecular FormulaC129H175N7O8S6
Molecular Weight2144.26 g/mol
Exact Mass2142.18
IUPAC Namebis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccc(-c2nc3ccccc3s2)cc1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)C#N.CCC(C)c1ccc(-c2nc3ccccc3s2)cc1.CCC(C)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/4C19H19NO2S.2C17H17NS.C5H9N.14CH4/c1-12(2)13(3)19(21)22-16-10-6-4-8-14(16)18-20-15-9-5-7-11-17(15)23-18;2*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;1-4-19(2,3)18(21)22-14-11-9-13(10-12-14)17-20-15-7-5-6-8-16(15)23-17;2*1-3-12(2)13-8-10-14(11-9-13)17-18-15-6-4-5-7-16(15)19-17;1-3-5(2)4-6;;;;;;;;;;;;;;/h4-13H,1-3H3;3*5-12H,4H2,1-3H3;2*4-12H,3H2,1-2H3;5H,3H2,1-2H3;14*1H4
InChIKeyMKMWFHCADXADHD-UHFFFAOYSA-N
XLogP42.49
TPSA206.33 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002144.26
LogP ≤ 542.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile?
The IUPAC name of bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile (CID 159593263) is bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile.
What is the SMILES notation for bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile?
The canonical SMILES for bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccc(-c2nc3ccccc3s2)cc1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)C#N.CCC(C)c1ccc(-c2nc3ccccc3s2)cc1.CCC(C)c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile?
The InChIKey is MKMWFHCADXADHD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H19NO2S.2C17H17NS.C5H9N.14CH4/c1-12(2)13(3)19(21)22-16-10-6-4-8-14(16)18-20-15-9-5-7-11-17(15)23-18;2*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;1-4-19(2,3)18(21)22-14-11-9-13(10-12-14)17-20-15-7-5-6-8-16(15)23-17;2*1-3-12(2)13-8-10-14(11-9-13)17-18-15-6-4-5-7-16(15)19-17;1-3-5(2)4-6;;;;;;;;;;;;;;/h4-13H,1-3H3;3*5-12H,4H2,1-3H3;2*4-12H,3H2,1-2H3;5H,3H2,1-2H3;14*1H4.
What are the key properties of bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile?
bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile has a molecular weight of 2144.26 g/mol, XLogP of 42.49, 23 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dimethylbutanoate;[4-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;bis(2-(4-butan-2-ylphenyl)-1,3-benzothiazole);methane;2-methylbutanenitrile is sourced from PubChem (CID 159593263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).