[4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole

C45H43B2N3O6S2 — CID 160727110

IUPAC[4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole
SMILESC.Cc1nc2ccc3cc(OCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)ccc3c2s1.N#Cc1nc2ccc3cc(OCc4ccc(B(O)O)cc4)ccc3c2s1
InChIInChI=1S/C25H26BNO3S.C19H13BN2O3S.CH4/c1-16-27-22-13-8-18-14-20(11-12-21(18)23(22)31-16)28-15-17-6-9-19(10-7-17)26-29-24(2,3)25(4,5)30-26;21-10-18-22-17-8-3-13-9-15(6-7-16(13)19(17)26-18)25-11-12-1-4-14(5-2-12)20(23)24;/h6-14H,15H2,1-5H3;1-9,23-24H,11H2;1H4
InChIKeyRTVVSGYFLJBRHT-UHFFFAOYSA-N
MW807.61 g/mol
LogP8.85
Rot. Bonds8

About [4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole

[4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole (PubChem CID 160727110) has the molecular formula C45H43B2N3O6S2 and a molecular weight of 807.61 g/mol. Its IUPAC name is [4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name[4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole
PubChem CID160727110
Molecular FormulaC45H43B2N3O6S2
Molecular Weight807.61 g/mol
Exact Mass807.28
IUPAC Name[4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole
SMILESC.Cc1nc2ccc3cc(OCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)ccc3c2s1.N#Cc1nc2ccc3cc(OCc4ccc(B(O)O)cc4)ccc3c2s1
InChIInChI=1S/C25H26BNO3S.C19H13BN2O3S.CH4/c1-16-27-22-13-8-18-14-20(11-12-21(18)23(22)31-16)28-15-17-6-9-19(10-7-17)26-29-24(2,3)25(4,5)30-26;21-10-18-22-17-8-3-13-9-15(6-7-16(13)19(17)26-18)25-11-12-1-4-14(5-2-12)20(23)24;/h6-14H,15H2,1-5H3;1-9,23-24H,11H2;1H4
InChIKeyRTVVSGYFLJBRHT-UHFFFAOYSA-N
XLogP8.85
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.61
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole with MolForge

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Related Compounds

6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 71256685
ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 144534720
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135393001
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole
CID 174066680
6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 59248628
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135392123
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile
CID 172599502
4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123347336
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 113249372
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 113249369
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
CID 58343824

Frequently Asked Questions

What is the IUPAC name of [4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole?
The IUPAC name of [4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole (CID 160727110) is [4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole.
What is the SMILES notation for [4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole?
The canonical SMILES for [4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole is C.Cc1nc2ccc3cc(OCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)ccc3c2s1.N#Cc1nc2ccc3cc(OCc4ccc(B(O)O)cc4)ccc3c2s1.
What is the InChIKey of [4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole?
The InChIKey is RTVVSGYFLJBRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BNO3S.C19H13BN2O3S.CH4/c1-16-27-22-13-8-18-14-20(11-12-21(18)23(22)31-16)28-15-17-6-9-19(10-7-17)26-29-24(2,3)25(4,5)30-26;21-10-18-22-17-8-3-13-9-15(6-7-16(13)19(17)26-18)25-11-12-1-4-14(5-2-12)20(23)24;/h6-14H,15H2,1-5H3;1-9,23-24H,11H2;1H4.
What are the key properties of [4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole?
[4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole has a molecular weight of 807.61 g/mol, XLogP of 8.85, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-cyanobenzo[g][1,3]benzothiazol-7-yl)oxymethyl]phenyl]boronic acid;methane;2-methyl-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzo[g][1,3]benzothiazole is sourced from PubChem (CID 160727110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).