2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol

C15H14BFN2OS — CID 143210507

IUPAC2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
SMILESCNc1ccc(-c2nc3ccc(O)cc3s2)cc1B(C)F
InChIInChI=1S/C15H14BFN2OS/c1-16(17)11-7-9(3-5-12(11)18-2)15-19-13-6-4-10(20)8-14(13)21-15/h3-8,18,20H,1-2H3
InChIKeyQCSYOGGQQDDGIV-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.51
Rot. Bonds3

About 2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol

2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol (PubChem CID 143210507) has the molecular formula C15H14BFN2OS and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
PubChem CID143210507
Molecular FormulaC15H14BFN2OS
Molecular Weight300.17 g/mol
Exact Mass300.09
IUPAC Name2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
SMILESCNc1ccc(-c2nc3ccc(O)cc3s2)cc1B(C)F
InChIInChI=1S/C15H14BFN2OS/c1-16(17)11-7-9(3-5-12(11)18-2)15-19-13-6-4-10(20)8-14(13)21-15/h3-8,18,20H,1-2H3
InChIKeyQCSYOGGQQDDGIV-UHFFFAOYSA-N
XLogP3.51
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-1,3-benzothiazol-6-ol
CID 16734166
N-[2-chloro-4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 10567607
N-[2-[3-methyl-4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]hydroxylamine
CID 142943061
2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline
CID 146640128
methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate
CID 58138527
2-fluoro-1,3-benzothiazol-6-ol
CID 91882966
3-fluoro-4-[6-(methylamino)-1,3-benzothiazol-2-yl]phenol
CID 135610914
2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol
CID 102106626
2-[4-(6-amino-3-pyridinyl)phenyl]-1,3-benzothiazol-6-ol
CID 146253215
2-(2-aminophenyl)-1,3-benzothiazol-6-ol
CID 149215571
2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile
CID 122435518
2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate
CID 91334389

Frequently Asked Questions

What is the IUPAC name of 2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol (CID 143210507) is 2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol is CNc1ccc(-c2nc3ccc(O)cc3s2)cc1B(C)F.
What is the InChIKey of 2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol?
The InChIKey is QCSYOGGQQDDGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BFN2OS/c1-16(17)11-7-9(3-5-12(11)18-2)15-19-13-6-4-10(20)8-14(13)21-15/h3-8,18,20H,1-2H3.
What are the key properties of 2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol?
2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol has a molecular weight of 300.17 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 143210507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).