4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol

C25H20N2O2S — CID 142749800

IUPAC4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol
SMILESCOc1cc(N(C)c2ccc3cc(-c4nc5ccccc5s4)ccc3c2)ccc1O
InChIInChI=1S/C25H20N2O2S/c1-27(20-11-12-22(28)23(15-20)29-2)19-10-9-16-13-18(8-7-17(16)14-19)25-26-21-5-3-4-6-24(21)30-25/h3-15,28H,1-2H3
InChIKeyMTQGACAFCJRFOW-UHFFFAOYSA-N
MW412.51 g/mol
LogP6.60
Rot. Bonds4

About 4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol

4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol (PubChem CID 142749800) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol
PubChem CID142749800
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC Name4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol
SMILESCOc1cc(N(C)c2ccc3cc(-c4nc5ccccc5s4)ccc3c2)ccc1O
InChIInChI=1S/C25H20N2O2S/c1-27(20-11-12-22(28)23(15-20)29-2)19-10-9-16-13-18(8-7-17(16)14-19)25-26-21-5-3-4-6-24(21)30-25/h3-15,28H,1-2H3
InChIKeyMTQGACAFCJRFOW-UHFFFAOYSA-N
XLogP6.60
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
1,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-ol
CID 177484678
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
2-(1,3-benzothiazol-2-yl)-3,5-dimethoxyphenol
CID 136746012
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine
CID 165150257
2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole
CID 50849775
4-(6,7-dihydro-5H-cyclopenta[f][1,3]benzothiazol-2-yl)-2-methoxyphenol
CID 142714315
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole
CID 171056370

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol?
The IUPAC name of 4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol (CID 142749800) is 4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol.
What is the SMILES notation for 4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol?
The canonical SMILES for 4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol is COc1cc(N(C)c2ccc3cc(-c4nc5ccccc5s4)ccc3c2)ccc1O.
What is the InChIKey of 4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol?
The InChIKey is MTQGACAFCJRFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S/c1-27(20-11-12-22(28)23(15-20)29-2)19-10-9-16-13-18(8-7-17(16)14-19)25-26-21-5-3-4-6-24(21)30-25/h3-15,28H,1-2H3.
What are the key properties of 4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol?
4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol has a molecular weight of 412.51 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol is sourced from PubChem (CID 142749800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).