[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid

C21H23BFN3O6S — CID 175637953

IUPAC[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)Nc1nc2c(B(O)O)cc(CNC(=O)OCc3ccccc3)c(F)c2s1
InChIInChI=1S/C21H23BFN3O6S/c1-21(2,3)32-20(28)26-18-25-16-14(22(29)30)9-13(15(23)17(16)33-18)10-24-19(27)31-11-12-7-5-4-6-8-12/h4-9,29-30H,10-11H2,1-3H3,(H,24,27)(H,25,26,28)
InChIKeyDQZBRRYCNAJHLK-UHFFFAOYSA-N
MW475.31 g/mol
LogP2.89
Rot. Bonds6

About [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid

[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid (PubChem CID 175637953) has the molecular formula C21H23BFN3O6S and a molecular weight of 475.31 g/mol. Its IUPAC name is [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid.

Molecular Properties

Compound Name[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid
PubChem CID175637953
Molecular FormulaC21H23BFN3O6S
Molecular Weight475.31 g/mol
Exact Mass475.14
IUPAC Name[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)Nc1nc2c(B(O)O)cc(CNC(=O)OCc3ccccc3)c(F)c2s1
InChIInChI=1S/C21H23BFN3O6S/c1-21(2,3)32-20(28)26-18-25-16-14(22(29)30)9-13(15(23)17(16)33-18)10-24-19(27)31-11-12-7-5-4-6-8-12/h4-9,29-30H,10-11H2,1-3H3,(H,24,27)(H,25,26,28)
InChIKeyDQZBRRYCNAJHLK-UHFFFAOYSA-N
XLogP2.89
TPSA130.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
[7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid
CID 170991937
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]prop-2-enyl]carbamate
CID 169472540
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 129410534
benzyl N-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731691
tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
CID 138606235
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
2,4-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybenzoic acid
CID 23130265

Frequently Asked Questions

What is the IUPAC name of [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid?
The IUPAC name of [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid (CID 175637953) is [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid.
What is the SMILES notation for [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid?
The canonical SMILES for [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid is CC(C)(C)OC(=O)Nc1nc2c(B(O)O)cc(CNC(=O)OCc3ccccc3)c(F)c2s1.
What is the InChIKey of [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid?
The InChIKey is DQZBRRYCNAJHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BFN3O6S/c1-21(2,3)32-20(28)26-18-25-16-14(22(29)30)9-13(15(23)17(16)33-18)10-24-19(27)31-11-12-7-5-4-6-8-12/h4-9,29-30H,10-11H2,1-3H3,(H,24,27)(H,25,26,28).
What are the key properties of [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid?
[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid has a molecular weight of 475.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid is sourced from PubChem (CID 175637953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).