ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

C24H29BN2O4S — CID 144534720

IUPACethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
SMILESCC.COc1cc(COc2ccc3nc(C#N)sc3c2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H23BN2O4S.C2H6/c1-21(2)22(3,4)29-23(28-21)16-8-6-14(10-18(16)26-5)13-27-15-7-9-17-19(11-15)30-20(12-24)25-17;1-2/h6-11H,13H2,1-5H3;1-2H3
InChIKeyKXMGZZOCPBDHAS-UHFFFAOYSA-N
MW452.39 g/mol
LogP5.08
Rot. Bonds5

About ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile (PubChem CID 144534720) has the molecular formula C24H29BN2O4S and a molecular weight of 452.39 g/mol. Its IUPAC name is ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Nameethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
PubChem CID144534720
Molecular FormulaC24H29BN2O4S
Molecular Weight452.39 g/mol
Exact Mass452.19
IUPAC Nameethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
SMILESCC.COc1cc(COc2ccc3nc(C#N)sc3c2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H23BN2O4S.C2H6/c1-21(2)22(3,4)29-23(28-21)16-8-6-14(10-18(16)26-5)13-27-15-7-9-17-19(11-15)30-20(12-24)25-17;1-2/h6-11H,13H2,1-5H3;1-2H3
InChIKeyKXMGZZOCPBDHAS-UHFFFAOYSA-N
XLogP5.08
TPSA73.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 59248628
6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate
CID 153366591
6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 58797707
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135393001
[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
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135392123
N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 71292646
tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate
CID 166488803
5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile
CID 58427760
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097

Frequently Asked Questions

What is the IUPAC name of ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 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) is ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile is CC.COc1cc(COc2ccc3nc(C#N)sc3c2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
The InChIKey is KXMGZZOCPBDHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN2O4S.C2H6/c1-21(2)22(3,4)29-23(28-21)16-8-6-14(10-18(16)26-5)13-27-15-7-9-17-19(11-15)30-20(12-24)25-17;1-2/h6-11H,13H2,1-5H3;1-2H3.
What are the key properties of ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile has a molecular weight of 452.39 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 144534720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).