2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol

C32H25NO2S — CID 171353903

IUPAC2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol
SMILESOc1c(C(Cc2nc3ccccc3s2)c2ccccc2OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C32H25NO2S/c34-32-24-13-5-4-12-23(24)18-19-26(32)27(20-31-33-28-15-7-9-17-30(28)36-31)25-14-6-8-16-29(25)35-21-22-10-2-1-3-11-22/h1-19,27,34H,20-21H2
InChIKeyJGVQIKYMUFSLHK-UHFFFAOYSA-N
MW487.62 g/mol
LogP8.11
Rot. Bonds7

About 2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol

2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol (PubChem CID 171353903) has the molecular formula C32H25NO2S and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol
PubChem CID171353903
Molecular FormulaC32H25NO2S
Molecular Weight487.62 g/mol
Exact Mass487.16
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol
SMILESOc1c(C(Cc2nc3ccccc3s2)c2ccccc2OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C32H25NO2S/c34-32-24-13-5-4-12-23(24)18-19-26(32)27(20-31-33-28-15-7-9-17-30(28)36-31)25-14-6-8-16-29(25)35-21-22-10-2-1-3-11-22/h1-19,27,34H,20-21H2
InChIKeyJGVQIKYMUFSLHK-UHFFFAOYSA-N
XLogP8.11
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol (CID 171353903) is 2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol is Oc1c(C(Cc2nc3ccccc3s2)c2ccccc2OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol?
The InChIKey is JGVQIKYMUFSLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO2S/c34-32-24-13-5-4-12-23(24)18-19-26(32)27(20-31-33-28-15-7-9-17-30(28)36-31)25-14-6-8-16-29(25)35-21-22-10-2-1-3-11-22/h1-19,27,34H,20-21H2.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol?
2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol has a molecular weight of 487.62 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol is sourced from PubChem (CID 171353903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).