bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole

C102H143ClN6O6S6 — CID 157223207

About bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole

bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole (PubChem CID 157223207) has the molecular formula C102H143ClN6O6S6 and a molecular weight of 1777.16 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-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole
• PubChem CID: 157223207
• Molecular Formula: C102H143ClN6O6S6
• Molecular Weight: 1777.16 g/mol
• Exact Mass: 1774.91
• IUPAC Name: bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)c1nc2ccccc2s1.CCC(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)c1nc2cc(Cl)ccc2s1.CCC(C)c1nc2ccccc2s1
• InChI: InChI=1S/2C19H19NO2S.C18H17NO2S.C12H15NS.C11H12ClNS.C11H13NS.12CH4/c2*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)18(20)21-15-10-6-4-8-13(15)17-19-14-9-5-7-11-16(14)22-17;1-4-12(2,3)11-13-9-7-5-6-8-10(9)14-11;1-3-7(2)11-13-9-6-8(12)4-5-10(9)14-11;1-3-8(2)11-12-9-6-4-5-7-10(9)13-11;;;;;;;;;;;;/h2*5-12H,4H2,1-3H3;4-12H,3H2,1-2H3;5-8H,4H2,1-3H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;12*1H4
• InChIKey: ATFWDYBFXGNDLD-UHFFFAOYSA-N
• XLogP: 35.41
• TPSA: 156.24 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.16
LogP ≤ 5	35.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole?

The IUPAC name of bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole (CID 157223207) is bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole.

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-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole?

The canonical SMILES for bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)(C)c1nc2ccccc2s1.CCC(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)c1nc2cc(Cl)ccc2s1.CCC(C)c1nc2ccccc2s1.

What is the InChIKey of bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole?

The InChIKey is ATFWDYBFXGNDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19NO2S.C18H17NO2S.C12H15NS.C11H12ClNS.C11H13NS.12CH4/c2*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)18(20)21-15-10-6-4-8-13(15)17-19-14-9-5-7-11-16(14)22-17;1-4-12(2,3)11-13-9-7-5-6-8-10(9)14-11;1-3-7(2)11-13-9-6-8(12)4-5-10(9)14-11;1-3-8(2)11-12-9-6-4-5-7-10(9)13-11;;;;;;;;;;;;/h2*5-12H,4H2,1-3H3;4-12H,3H2,1-2H3;5-8H,4H2,1-3H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;12*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-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole?

bis([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole has a molecular weight of 1777.16 g/mol, XLogP of 35.41, 18 rotatable bonds, 0 hydrogen bond donors, and 18 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-methylbutanoate;2-butan-2-yl-1,3-benzothiazole;2-butan-2-yl-5-chloro-1,3-benzothiazole;methane;2-(2-methylbutan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 157223207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).