6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one

C32H46BBrCl2N2O6S2Si2 — CID 174156080

IUPAC6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one
SMILESCC1(C)OB(c2ccc3c(sc(=O)n3COCC[Si](C)(C)C)c2Cl)OC1(C)C.C[Si](C)(C)CCOCn1c(=O)sc2c(Cl)c(Br)ccc21
InChIInChI=1S/C19H29BClNO4SSi.C13H17BrClNO2SSi/c1-18(2)19(3,4)26-20(25-18)13-8-9-14-16(15(13)21)27-17(23)22(14)12-24-10-11-28(5,6)7;1-20(2,3)7-6-18-8-16-10-5-4-9(14)11(15)12(10)19-13(16)17/h8-9H,10-12H2,1-7H3;4-5H,6-8H2,1-3H3
InChIKeyBPBVTKNLHCMCHF-UHFFFAOYSA-N
MW836.66 g/mol
LogP9.12
Rot. Bonds11

About 6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one

6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one (PubChem CID 174156080) has the molecular formula C32H46BBrCl2N2O6S2Si2 and a molecular weight of 836.66 g/mol. Its IUPAC name is 6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one
PubChem CID174156080
Molecular FormulaC32H46BBrCl2N2O6S2Si2
Molecular Weight836.66 g/mol
Exact Mass834.10
IUPAC Name6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one
SMILESCC1(C)OB(c2ccc3c(sc(=O)n3COCC[Si](C)(C)C)c2Cl)OC1(C)C.C[Si](C)(C)CCOCn1c(=O)sc2c(Cl)c(Br)ccc21
InChIInChI=1S/C19H29BClNO4SSi.C13H17BrClNO2SSi/c1-18(2)19(3,4)26-20(25-18)13-8-9-14-16(15(13)21)27-17(23)22(14)12-24-10-11-28(5,6)7;1-20(2,3)7-6-18-8-16-10-5-4-9(14)11(15)12(10)19-13(16)17/h8-9H,10-12H2,1-7H3;4-5H,6-8H2,1-3H3
InChIKeyBPBVTKNLHCMCHF-UHFFFAOYSA-N
XLogP9.12
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.66
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one with MolForge

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Related Compounds

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one
CID 175715318
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 178073525
2-[[4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 163251863
trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]methoxy]ethyl]silane
CID 169306021
2-[[2-(ethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]methoxy]ethyl-trimethylsilane
CID 56850686
trimethyl-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 71280066
trimethyl-[2-[[5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 147395675
2-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one
CID 169114168
trimethyl-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]methoxy]ethyl]silane
CID 58137222
2-[[5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 90419544
2-[[2-[(1R)-1-methoxyethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 177353725

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one (CID 174156080) is 6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one is CC1(C)OB(c2ccc3c(sc(=O)n3COCC[Si](C)(C)C)c2Cl)OC1(C)C.C[Si](C)(C)CCOCn1c(=O)sc2c(Cl)c(Br)ccc21.
What is the InChIKey of 6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one?
The InChIKey is BPBVTKNLHCMCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BClNO4SSi.C13H17BrClNO2SSi/c1-18(2)19(3,4)26-20(25-18)13-8-9-14-16(15(13)21)27-17(23)22(14)12-24-10-11-28(5,6)7;1-20(2,3)7-6-18-8-16-10-5-4-9(14)11(15)12(10)19-13(16)17/h8-9H,10-12H2,1-7H3;4-5H,6-8H2,1-3H3.
What are the key properties of 6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one?
6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one has a molecular weight of 836.66 g/mol, XLogP of 9.12, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 174156080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).