1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol

C19H20FNO2S — CID 163618338

IUPAC1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol
SMILESCCC(C)(O)CCc1ccc(Oc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C19H20FNO2S/c1-3-19(2,22)11-10-13-8-9-16(14(20)12-13)23-18-21-15-6-4-5-7-17(15)24-18/h4-9,12,22H,3,10-11H2,1-2H3
InChIKeyZOBUDAXHKOIUSE-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.32
Rot. Bonds6

About 1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol

1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol (PubChem CID 163618338) has the molecular formula C19H20FNO2S and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol
PubChem CID163618338
Molecular FormulaC19H20FNO2S
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC Name1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol
SMILESCCC(C)(O)CCc1ccc(Oc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C19H20FNO2S/c1-3-19(2,22)11-10-13-8-9-16(14(20)12-13)23-18-21-15-6-4-5-7-17(15)24-18/h4-9,12,22H,3,10-11H2,1-2H3
InChIKeyZOBUDAXHKOIUSE-UHFFFAOYSA-N
XLogP5.32
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]-3-methylpentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one
CID 163668633
1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
CID 154645764
4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol
CID 154645798
1-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol
CID 163622929
4-(1,3-benzothiazol-2-yloxy)-3-fluoroaniline
CID 43259362
4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline
CID 114417456
1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one
CID 163428167
2-(1,3-benzothiazol-2-yloxy)-5-fluoroaniline
CID 62367674
4-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]butan-2-one;2-chloro-1,3-benzothiazole;4-(3-chloro-4-hydroxyphenyl)butan-2-one
CID 163427192
2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid
CID 61396339
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole
CID 7919383
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol (CID 163618338) is 1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol is CCC(C)(O)CCc1ccc(Oc2nc3ccccc3s2)c(F)c1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol?
The InChIKey is ZOBUDAXHKOIUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2S/c1-3-19(2,22)11-10-13-8-9-16(14(20)12-13)23-18-21-15-6-4-5-7-17(15)24-18/h4-9,12,22H,3,10-11H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol?
1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol has a molecular weight of 345.44 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol is sourced from PubChem (CID 163618338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).