N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide

C15H19BN2O3S — CID 51354026

IUPACN-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1
InChIInChI=1S/C15H19BN2O3S/c1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16/h6-8H,1-5H3,(H,17,18,19)
InChIKeyCBVRCXVIFJCOJK-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.55
Rot. Bonds2

About N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide

N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51354026) has the molecular formula C15H19BN2O3S and a molecular weight of 318.21 g/mol. Its IUPAC name is N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID51354026
Molecular FormulaC15H19BN2O3S
Molecular Weight318.21 g/mol
Exact Mass318.12
IUPAC NameN-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1
InChIInChI=1S/C15H19BN2O3S/c1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16/h6-8H,1-5H3,(H,17,18,19)
InChIKeyCBVRCXVIFJCOJK-UHFFFAOYSA-N
XLogP2.55
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.55
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

N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide
CID 174096065
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867450
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
N-[6-(6-amino-5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;5-bromo-3-methoxypyridin-2-amine;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 160547796
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 86662831
N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;5-bromo-2-chloropyridin-3-amine;4-chlorobenzenesulfonyl chloride;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;pyridine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 160668097
N-(6-propyl-1,3-benzothiazol-2-yl)acetamide;tungsten
CID 59896475
N-(6-azido-1,3-benzothiazol-2-yl)acetamide
CID 151985383
propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 15103757
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
N-[6-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 132578588

Frequently Asked Questions

What is the IUPAC name of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide (CID 51354026) is N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.
What is the InChIKey of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is CBVRCXVIFJCOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O3S/c1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16/h6-8H,1-5H3,(H,17,18,19).
What are the key properties of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?
N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 318.21 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51354026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).