4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline

C20H23FN2O2S — CID 89019283

IUPAC4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline
SMILESCCCCOCC(CF)Oc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIInChI=1S/C20H23FN2O2S/c1-2-3-10-24-13-17(12-21)25-16-8-9-18-19(11-16)26-20(23-18)14-4-6-15(22)7-5-14/h4-9,11,17H,2-3,10,12-13,22H2,1H3
InChIKeyBCVHHKGOEBCYQQ-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.08
Rot. Bonds9

About 4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline

4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline (PubChem CID 89019283) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline
PubChem CID89019283
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline
SMILESCCCCOCC(CF)Oc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIInChI=1S/C20H23FN2O2S/c1-2-3-10-24-13-17(12-21)25-16-8-9-18-19(11-16)26-20(23-18)14-4-6-15(22)7-5-14/h4-9,11,17H,2-3,10,12-13,22H2,1H3
InChIKeyBCVHHKGOEBCYQQ-UHFFFAOYSA-N
XLogP5.08
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol
CID 59547157
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 25145561
[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate
CID 58960450
2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole
CID 58835374
2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 160555222
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
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
ethane;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-amine
CID 144945336
2-[[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]oxy]ethanamine
CID 82190051

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline?
The IUPAC name of 4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline (CID 89019283) is 4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline.
What is the SMILES notation for 4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline?
The canonical SMILES for 4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline is CCCCOCC(CF)Oc1ccc2nc(-c3ccc(N)cc3)sc2c1.
What is the InChIKey of 4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline?
The InChIKey is BCVHHKGOEBCYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c1-2-3-10-24-13-17(12-21)25-16-8-9-18-19(11-16)26-20(23-18)14-4-6-15(22)7-5-14/h4-9,11,17H,2-3,10,12-13,22H2,1H3.
What are the key properties of 4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline?
4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline has a molecular weight of 374.48 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline is sourced from PubChem (CID 89019283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).