[5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid

C12H14BFN2O4S — CID 175538469

IUPAC[5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)c1nc2c(B(O)O)c(N)cc(F)c2s1
InChIInChI=1S/C12H14BFN2O4S/c1-12(2,3)20-11(17)10-16-8-7(13(18)19)6(15)4-5(14)9(8)21-10/h4,18-19H,15H2,1-3H3
InChIKeyDPADCBCOHBBORH-UHFFFAOYSA-N
MW312.13 g/mol
LogP0.65
Rot. Bonds2

About [5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid

[5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid (PubChem CID 175538469) has the molecular formula C12H14BFN2O4S and a molecular weight of 312.13 g/mol. Its IUPAC name is [5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid.

Molecular Properties

Compound Name[5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid
PubChem CID175538469
Molecular FormulaC12H14BFN2O4S
Molecular Weight312.13 g/mol
Exact Mass312.08
IUPAC Name[5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)c1nc2c(B(O)O)c(N)cc(F)c2s1
InChIInChI=1S/C12H14BFN2O4S/c1-12(2,3)20-11(17)10-16-8-7(13(18)19)6(15)4-5(14)9(8)21-10/h4,18-19H,15H2,1-3H3
InChIKeyDPADCBCOHBBORH-UHFFFAOYSA-N
XLogP0.65
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid
CID 166488887
tert-butyl 5-amino-4-methyl-1,3-thiazole-2-carboxylate
CID 152581473
tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate
CID 154060147
tert-butyl 4-amino-5-phenyl-1,3-thiazole-2-carboxylate
CID 174671899
tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
tert-butyl 4-amino-2-fluoropyridine-3-carboxylate
CID 133062943
tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate
CID 116687077
tert-butyl [1,3]thiazolo[4,5-c]pyridine-2-carboxylate
CID 133059343
tert-butyl 6-amino-2-fluoropyridine-3-carboxylate
CID 21467261
[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 167728053
tert-butyl 2-amino-5-fluoropyridine-3-carboxylate
CID 133055354
tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate
CID 10680818

Frequently Asked Questions

What is the IUPAC name of [5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid?
The IUPAC name of [5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid (CID 175538469) is [5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid.
What is the SMILES notation for [5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid?
The canonical SMILES for [5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid is CC(C)(C)OC(=O)c1nc2c(B(O)O)c(N)cc(F)c2s1.
What is the InChIKey of [5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid?
The InChIKey is DPADCBCOHBBORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BFN2O4S/c1-12(2,3)20-11(17)10-16-8-7(13(18)19)6(15)4-5(14)9(8)21-10/h4,18-19H,15H2,1-3H3.
What are the key properties of [5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid?
[5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid has a molecular weight of 312.13 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid is sourced from PubChem (CID 175538469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).