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

C32H25NO2S — CID 171347785

IUPAC2-[2-(1,3-benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol
SMILESOc1c(C(Cc2nc3ccccc3s2)c2cccc(OCc3ccccc3)c2)ccc2ccccc12
InChIInChI=1S/C32H25NO2S/c34-32-26-14-5-4-11-23(26)17-18-27(32)28(20-31-33-29-15-6-7-16-30(29)36-31)24-12-8-13-25(19-24)35-21-22-9-2-1-3-10-22/h1-19,28,34H,20-21H2
InChIKeyGHSBKVJRCCQUGJ-UHFFFAOYSA-N
MW487.62 g/mol
LogP8.11
Rot. Bonds7

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

2-[2-(1,3-benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol (PubChem CID 171347785) 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-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol
PubChem CID171347785
Molecular FormulaC32H25NO2S
Molecular Weight487.62 g/mol
Exact Mass487.16
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol
SMILESOc1c(C(Cc2nc3ccccc3s2)c2cccc(OCc3ccccc3)c2)ccc2ccccc12
InChIInChI=1S/C32H25NO2S/c34-32-26-14-5-4-11-23(26)17-18-27(32)28(20-31-33-29-15-6-7-16-30(29)36-31)24-12-8-13-25(19-24)35-21-22-9-2-1-3-10-22/h1-19,28,34H,20-21H2
InChIKeyGHSBKVJRCCQUGJ-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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Related Compounds

[2-(2-Chloro-benzothiazol-6-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10573100
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzothiazol-6-yl)-ethyl]-amine
CID 10500014
6-[3-(Benzothiazol-2-ylsulfanyl)-propyl]-2-phenethyl-2,3-dihydro-benzofuran-5-ol
CID 15161052
2-[3-[5-(2-Naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole
CID 85343311
4-[3-(1,3-benzothiazol-2-yl)-2-iminochromen-7-yl]-N,N-dimethylaniline
CID 168288474
2-[[2-Methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole
CID 11121462
2-(1,3-benzothiazol-2-yl)-3H-benzo[f]chromen-3-one
CID 395991
2-[[2-Methyl-3-(2-methylpropoxy)phenyl]methoxy]-1,3-benzothiazole
CID 11099488
2-[2-[2-Methyl-3-(2-methylpropoxy)phenyl]ethyl]-1,3-benzothiazole
CID 44356673
2-(2-Ethoxy-6-pentadecyl-benzylsulfanyl)-benzothiazole
CID 44373311
2-[2-(1,3-Benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol
CID 171353903
1-(Benzo[d]thiazol-2-yl)naphthalen-2-ol
CID 242058

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol (CID 171347785) is 2-[2-(1,3-benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol is Oc1c(C(Cc2nc3ccccc3s2)c2cccc(OCc3ccccc3)c2)ccc2ccccc12.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol?
The InChIKey is GHSBKVJRCCQUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO2S/c34-32-26-14-5-4-11-23(26)17-18-27(32)28(20-31-33-29-15-6-7-16-30(29)36-31)24-12-8-13-25(19-24)35-21-22-9-2-1-3-10-22/h1-19,28,34H,20-21H2.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol?
2-[2-(1,3-benzothiazol-2-yl)-1-(3-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-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol is sourced from PubChem (CID 171347785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).