2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate

C151H210ClN5O13S5 — CID 159512499

IUPAC2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCOc1ccccc1-c1nc2ccccc2s1.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(=O)Oc1ccccc1-c1ccccc1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H23NO3S.3C19H19NO2S.C17H17NS.C17H18O2.C13H18O2.C10H13Cl.16CH4/c1-4-21(2,3)20(23)25-14-13-24-17-11-7-5-9-15(17)19-22-16-10-6-8-12-18(16)26-19;3*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)13-7-6-8-14(11-13)17-18-15-9-4-5-10-16(15)19-17;1-3-13(2)17(18)19-16-12-8-7-11-15(16)14-9-5-4-6-10-14;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;;;;/h5-12H,4,13-14H2,1-3H3;3*5-12H,4H2,1-3H3;4-12H,3H2,1-2H3;4-13H,3H2,1-2H3;5-9H,4,10H2,1-3H3;4-8H,3H2,1-2H3;16*1H4
InChIKeyMATVVQCDKVPVSH-UHFFFAOYSA-N
MW2499.15 g/mol
LogP48.22
Rot. Bonds32

About 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate

2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate (PubChem CID 159512499) has the molecular formula C151H210ClN5O13S5 and a molecular weight of 2499.15 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate
PubChem CID159512499
Molecular FormulaC151H210ClN5O13S5
Molecular Weight2499.15 g/mol
Exact Mass2496.42
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCOc1ccccc1-c1nc2ccccc2s1.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(=O)Oc1ccccc1-c1ccccc1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H23NO3S.3C19H19NO2S.C17H17NS.C17H18O2.C13H18O2.C10H13Cl.16CH4/c1-4-21(2,3)20(23)25-14-13-24-17-11-7-5-9-15(17)19-22-16-10-6-8-12-18(16)26-19;3*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)13-7-6-8-14(11-13)17-18-15-9-4-5-10-16(15)19-17;1-3-13(2)17(18)19-16-12-8-7-11-15(16)14-9-5-4-6-10-14;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;;;;/h5-12H,4,13-14H2,1-3H3;3*5-12H,4H2,1-3H3;4-12H,3H2,1-2H3;4-13H,3H2,1-2H3;5-9H,4,10H2,1-3H3;4-8H,3H2,1-2H3;16*1H4
InChIKeyMATVVQCDKVPVSH-UHFFFAOYSA-N
XLogP48.22
TPSA231.48 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002499.15
LogP ≤ 548.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate (CID 159512499) is 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCOc1ccccc1-c1nc2ccccc2s1.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(=O)Oc1ccccc1-c1ccccc1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate?
The InChIKey is MATVVQCDKVPVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S.3C19H19NO2S.C17H17NS.C17H18O2.C13H18O2.C10H13Cl.16CH4/c1-4-21(2,3)20(23)25-14-13-24-17-11-7-5-9-15(17)19-22-16-10-6-8-12-18(16)26-19;3*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)13-7-6-8-14(11-13)17-18-15-9-4-5-10-16(15)19-17;1-3-13(2)17(18)19-16-12-8-7-11-15(16)14-9-5-4-6-10-14;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;;;;/h5-12H,4,13-14H2,1-3H3;3*5-12H,4H2,1-3H3;4-12H,3H2,1-2H3;4-13H,3H2,1-2H3;5-9H,4,10H2,1-3H3;4-8H,3H2,1-2H3;16*1H4.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate?
2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate has a molecular weight of 2499.15 g/mol, XLogP of 48.22, 32 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;tris([2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate);benzyl 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene;2-(3-butan-2-ylphenyl)-1,3-benzothiazole;methane;(2-phenylphenyl) 2-methylbutanoate is sourced from PubChem (CID 159512499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).