2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole

C25H19NO2S — CID 2721029

IUPAC2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C25H19NO2S/c1-27-23-15-18(25-26-21-11-4-5-12-24(21)29-25)13-14-22(23)28-16-19-9-6-8-17-7-2-3-10-20(17)19/h2-15H,16H2,1H3
InChIKeyDLGICRKDGQDIGC-UHFFFAOYSA-N
MW397.50 g/mol
LogP6.70
Rot. Bonds5

About 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole

2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole (PubChem CID 2721029) has the molecular formula C25H19NO2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole
PubChem CID2721029
Molecular FormulaC25H19NO2S
Molecular Weight397.50 g/mol
Exact Mass397.11
IUPAC Name2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C25H19NO2S/c1-27-23-15-18(25-26-21-11-4-5-12-24(21)29-25)13-14-22(23)28-16-19-9-6-8-17-7-2-3-10-20(17)19/h2-15H,16H2,1H3
InChIKeyDLGICRKDGQDIGC-UHFFFAOYSA-N
XLogP6.70
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole (CID 2721029) is 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole is COc1cc(-c2nc3ccccc3s2)ccc1OCc1cccc2ccccc12.
What is the InChIKey of 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole?
The InChIKey is DLGICRKDGQDIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO2S/c1-27-23-15-18(25-26-21-11-4-5-12-24(21)29-25)13-14-22(23)28-16-19-9-6-8-17-7-2-3-10-20(17)19/h2-15H,16H2,1H3.
What are the key properties of 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole?
2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole has a molecular weight of 397.50 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 2721029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).