1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol

C21H22F3NO3S — CID 154645764

IUPAC1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
SMILESCCOc1cc(CCC(O)(CC)C(F)(F)F)ccc1Oc1nc2ccccc2s1
InChIInChI=1S/C21H22F3NO3S/c1-3-20(26,21(22,23)24)12-11-14-9-10-16(17(13-14)27-4-2)28-19-25-15-7-5-6-8-18(15)29-19/h5-10,13,26H,3-4,11-12H2,1-2H3
InChIKeyQIRGLYFLEIVVRA-UHFFFAOYSA-N
MW425.47 g/mol
LogP6.12
Rot. Bonds8

About 1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol

1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol (PubChem CID 154645764) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
PubChem CID154645764
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
SMILESCCOc1cc(CCC(O)(CC)C(F)(F)F)ccc1Oc1nc2ccccc2s1
InChIInChI=1S/C21H22F3NO3S/c1-3-20(26,21(22,23)24)12-11-14-9-10-16(17(13-14)27-4-2)28-19-25-15-7-5-6-8-18(15)29-19/h5-10,13,26H,3-4,11-12H2,1-2H3
InChIKeyQIRGLYFLEIVVRA-UHFFFAOYSA-N
XLogP6.12
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol
CID 154645798
1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol
CID 163618338
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-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
CID 154645715
(2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate
CID 163890785
1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one
CID 163765197
N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide
CID 2071811
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
1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol
CID 154645800
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-amine
CID 83976271
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol (CID 154645764) is 1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol is CCOc1cc(CCC(O)(CC)C(F)(F)F)ccc1Oc1nc2ccccc2s1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol?
The InChIKey is QIRGLYFLEIVVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c1-3-20(26,21(22,23)24)12-11-14-9-10-16(17(13-14)27-4-2)28-19-25-15-7-5-6-8-18(15)29-19/h5-10,13,26H,3-4,11-12H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol?
1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol has a molecular weight of 425.47 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol is sourced from PubChem (CID 154645764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).