[7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid

C13H17BN2O4S — CID 170991937

IUPAC[7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid
SMILESCc1ccc(B(O)O)c2nc(NC(=O)OC(C)(C)C)sc12
InChIInChI=1S/C13H17BN2O4S/c1-7-5-6-8(14(18)19)9-10(7)21-11(15-9)16-12(17)20-13(2,3)4/h5-6,18-19H,1-4H3,(H,15,16,17)
InChIKeyKEWBGUOJXPQHBZ-UHFFFAOYSA-N
MW308.17 g/mol
LogP1.63
Rot. Bonds2

About [7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid

[7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid (PubChem CID 170991937) has the molecular formula C13H17BN2O4S and a molecular weight of 308.17 g/mol. Its IUPAC name is [7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid.

Molecular Properties

Compound Name[7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid
PubChem CID170991937
Molecular FormulaC13H17BN2O4S
Molecular Weight308.17 g/mol
Exact Mass308.10
IUPAC Name[7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid
SMILESCc1ccc(B(O)O)c2nc(NC(=O)OC(C)(C)C)sc12
InChIInChI=1S/C13H17BN2O4S/c1-7-5-6-8(14(18)19)9-10(7)21-11(15-9)16-12(17)20-13(2,3)4/h5-6,18-19H,1-4H3,(H,15,16,17)
InChIKeyKEWBGUOJXPQHBZ-UHFFFAOYSA-N
XLogP1.63
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid
CID 175637953
tert-butyl N-[4-methyl-5-[(2-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate
CID 11290976
tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 9185268
[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid
CID 166488887
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]carbamate
CID 168887179
[2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid
CID 71132008
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275
8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]quinoline-2-carboxylic acid
CID 129451004
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-thiadiazole-2-carboxylic acid
CID 90270975

Frequently Asked Questions

What is the IUPAC name of [7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid?
The IUPAC name of [7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid (CID 170991937) is [7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid.
What is the SMILES notation for [7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid?
The canonical SMILES for [7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid is Cc1ccc(B(O)O)c2nc(NC(=O)OC(C)(C)C)sc12.
What is the InChIKey of [7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid?
The InChIKey is KEWBGUOJXPQHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O4S/c1-7-5-6-8(14(18)19)9-10(7)21-11(15-9)16-12(17)20-13(2,3)4/h5-6,18-19H,1-4H3,(H,15,16,17).
What are the key properties of [7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid?
[7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid has a molecular weight of 308.17 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid is sourced from PubChem (CID 170991937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).