2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline

C35H37FN4O3S2 — CID 158778148

IUPAC2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline
SMILESCC([18F])CNc1ccc(-c2nc3ccc(O)cc3s2)cc1.COCOc1ccc2nc(-c3ccc(NCC(C)C)cc3)sc2c1
InChIInChI=1S/C19H22N2O2S.C16H15FN2OS/c1-13(2)11-20-15-6-4-14(5-7-15)19-21-17-9-8-16(23-12-22-3)10-18(17)24-19;1-10(17)9-18-12-4-2-11(3-5-12)16-19-14-7-6-13(20)8-15(14)21-16/h4-10,13,20H,11-12H2,1-3H3;2-8,10,18,20H,9H2,1H3/i;17-1
InChIKeyIQSQWSBQLMGFLI-HHDFCKOFSA-N
MW643.84 g/mol
LogP9.45
Rot. Bonds11

About 2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline

2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline (PubChem CID 158778148) has the molecular formula C35H37FN4O3S2 and a molecular weight of 643.84 g/mol. Its IUPAC name is 2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline.

Molecular Properties

Compound Name2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline
PubChem CID158778148
Molecular FormulaC35H37FN4O3S2
Molecular Weight643.84 g/mol
Exact Mass643.23
IUPAC Name2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline
SMILESCC([18F])CNc1ccc(-c2nc3ccc(O)cc3s2)cc1.COCOc1ccc2nc(-c3ccc(NCC(C)C)cc3)sc2c1
InChIInChI=1S/C19H22N2O2S.C16H15FN2OS/c1-13(2)11-20-15-6-4-14(5-7-15)19-21-17-9-8-16(23-12-22-3)10-18(17)24-19;1-10(17)9-18-12-4-2-11(3-5-12)16-19-14-7-6-13(20)8-15(14)21-16/h4-10,13,20H,11-12H2,1-3H3;2-8,10,18,20H,9H2,1H3/i;17-1
InChIKeyIQSQWSBQLMGFLI-HHDFCKOFSA-N
XLogP9.45
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.84
LogP ≤ 59.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168594942
ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline
CID 142942990
N-[(2S)-1-[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenoxy]propan-2-yl]acetamide
CID 67777623
1-(18F)fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 52933240
(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 122413432
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413466
2-(4-fluorophenyl)-1,3-benzothiazol-6-ol
CID 16734166
1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate
CID 89007367
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
CID 68933643
3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 25145561

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline?
The IUPAC name of 2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline (CID 158778148) is 2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline.
What is the SMILES notation for 2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline?
The canonical SMILES for 2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline is CC([18F])CNc1ccc(-c2nc3ccc(O)cc3s2)cc1.COCOc1ccc2nc(-c3ccc(NCC(C)C)cc3)sc2c1.
What is the InChIKey of 2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline?
The InChIKey is IQSQWSBQLMGFLI-HHDFCKOFSA-N. The full InChI is InChI=1S/C19H22N2O2S.C16H15FN2OS/c1-13(2)11-20-15-6-4-14(5-7-15)19-21-17-9-8-16(23-12-22-3)10-18(17)24-19;1-10(17)9-18-12-4-2-11(3-5-12)16-19-14-7-6-13(20)8-15(14)21-16/h4-10,13,20H,11-12H2,1-3H3;2-8,10,18,20H,9H2,1H3/i;17-1.
What are the key properties of 2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline?
2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline has a molecular weight of 643.84 g/mol, XLogP of 9.45, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline is sourced from PubChem (CID 158778148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).