2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol

C21H17NO3S — CID 69130869

IUPAC2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol
SMILESOCCOc1ccc(Oc2ccccc2)c(-c2ccc3ncsc3c2)c1
InChIInChI=1S/C21H17NO3S/c23-10-11-24-17-7-9-20(25-16-4-2-1-3-5-16)18(13-17)15-6-8-19-21(12-15)26-14-22-19/h1-9,12-14,23H,10-11H2
InChIKeyHXCVFPJBKWGHAR-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.13
Rot. Bonds6

About 2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol

2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol (PubChem CID 69130869) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol
PubChem CID69130869
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol
SMILESOCCOc1ccc(Oc2ccccc2)c(-c2ccc3ncsc3c2)c1
InChIInChI=1S/C21H17NO3S/c23-10-11-24-17-7-9-20(25-16-4-2-1-3-5-16)18(13-17)15-6-8-19-21(12-15)26-14-22-19/h1-9,12-14,23H,10-11H2
InChIKeyHXCVFPJBKWGHAR-UHFFFAOYSA-N
XLogP5.13
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol?
The IUPAC name of 2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol (CID 69130869) is 2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol?
The canonical SMILES for 2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol is OCCOc1ccc(Oc2ccccc2)c(-c2ccc3ncsc3c2)c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol?
The InChIKey is HXCVFPJBKWGHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c23-10-11-24-17-7-9-20(25-16-4-2-1-3-5-16)18(13-17)15-6-8-19-21(12-15)26-14-22-19/h1-9,12-14,23H,10-11H2.
What are the key properties of 2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol?
2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol has a molecular weight of 363.44 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-6-yl)-4-phenoxyphenoxy]ethanol is sourced from PubChem (CID 69130869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).