N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine

C15H21BN2O2S — CID 140867452

IUPACN,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
SMILESCN(C)c1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1
InChIInChI=1S/C15H21BN2O2S/c1-14(2)15(3,4)20-16(19-14)10-7-8-12-11(9-10)17-13(21-12)18(5)6/h7-9H,1-6H3
InChIKeyRKEHVEYSRDMYAS-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.66
Rot. Bonds2

About N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine

N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 140867452) has the molecular formula C15H21BN2O2S and a molecular weight of 304.22 g/mol. Its IUPAC name is N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
PubChem CID140867452
Molecular FormulaC15H21BN2O2S
Molecular Weight304.22 g/mol
Exact Mass304.14
IUPAC NameN,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
SMILESCN(C)c1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1
InChIInChI=1S/C15H21BN2O2S/c1-14(2)15(3,4)20-16(19-14)10-7-8-12-11(9-10)17-13(21-12)18(5)6/h7-9H,1-6H3
InChIKeyRKEHVEYSRDMYAS-UHFFFAOYSA-N
XLogP2.66
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine
CID 169112910
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867450
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135393001
N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]oxetan-3-yl]methanamine
CID 164751725
[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine
CID 175802604
2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 169112782
2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 178035683
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one
CID 166609060
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 46738015
4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine
CID 164752163
4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol
CID 174054639
2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid
CID 83897148

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine (CID 140867452) is N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine is CN(C)c1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1.
What is the InChIKey of N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine?
The InChIKey is RKEHVEYSRDMYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O2S/c1-14(2)15(3,4)20-16(19-14)10-7-8-12-11(9-10)17-13(21-12)18(5)6/h7-9H,1-6H3.
What are the key properties of N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine?
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine has a molecular weight of 304.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 140867452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).