4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine

C14H19BN2O2S — CID 123800310

IUPAC4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c2sc(N)nc12
InChIInChI=1S/C14H19BN2O2S/c1-8-6-7-9(11-10(8)17-12(16)20-11)15-18-13(2,3)14(4,5)19-15/h6-7H,1-5H3,(H2,16,17)
InChIKeyNYYSHWJXNICYMD-UHFFFAOYSA-N
MW290.20 g/mol
LogP2.49
Rot. Bonds1

About 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine

4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 123800310) has the molecular formula C14H19BN2O2S and a molecular weight of 290.20 g/mol. Its IUPAC name is 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
PubChem CID123800310
Molecular FormulaC14H19BN2O2S
Molecular Weight290.20 g/mol
Exact Mass290.13
IUPAC Name4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c2sc(N)nc12
InChIInChI=1S/C14H19BN2O2S/c1-8-6-7-9(11-10(8)17-12(16)20-11)15-18-13(2,3)14(4,5)19-15/h6-7H,1-5H3,(H2,16,17)
InChIKeyNYYSHWJXNICYMD-UHFFFAOYSA-N
XLogP2.49
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;7-fluoro-4-methyl-1,3-benzothiazol-2-amine
CID 170572306
4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
CID 142491182
7-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 163542916
2-(2-fluoro-3,4-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895981
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane
CID 58518174
4,4,5,5-tetramethyl-2-(7-methyl-1-benzofuran-4-yl)-1,3,2-dioxaborolane
CID 170913460
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135392123
CID 89301281
CID 89301281
1,3,4-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 123371844
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
CID 118994077
2-(5-bromo-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973228

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine (CID 123800310) is 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine is Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2sc(N)nc12.
What is the InChIKey of 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine?
The InChIKey is NYYSHWJXNICYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O2S/c1-8-6-7-9(11-10(8)17-12(16)20-11)15-18-13(2,3)14(4,5)19-15/h6-7H,1-5H3,(H2,16,17).
What are the key properties of 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine?
4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine has a molecular weight of 290.20 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 123800310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).