3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole

C20H15NOS — CID 57403712

IUPAC3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole
SMILESc1ccc(-c2ccc(COc3nsc4ccccc34)cc2)cc1
InChIInChI=1S/C20H15NOS/c1-2-6-16(7-3-1)17-12-10-15(11-13-17)14-22-20-18-8-4-5-9-19(18)23-21-20/h1-13H,14H2
InChIKeyKOAZCYFZKQIQNE-UHFFFAOYSA-N
MW317.41 g/mol
LogP5.54
Rot. Bonds4

About 3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole

3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole (PubChem CID 57403712) has the molecular formula C20H15NOS and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole
PubChem CID57403712
Molecular FormulaC20H15NOS
Molecular Weight317.41 g/mol
Exact Mass317.09
IUPAC Name3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole
SMILESc1ccc(-c2ccc(COc3nsc4ccccc34)cc2)cc1
InChIInChI=1S/C20H15NOS/c1-2-6-16(7-3-1)17-12-10-15(11-13-17)14-22-20-18-8-4-5-9-19(18)23-21-20/h1-13H,14H2
InChIKeyKOAZCYFZKQIQNE-UHFFFAOYSA-N
XLogP5.54
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole?
The IUPAC name of 3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole (CID 57403712) is 3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole.
What is the SMILES notation for 3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole?
The canonical SMILES for 3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole is c1ccc(-c2ccc(COc3nsc4ccccc34)cc2)cc1.
What is the InChIKey of 3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole?
The InChIKey is KOAZCYFZKQIQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NOS/c1-2-6-16(7-3-1)17-12-10-15(11-13-17)14-22-20-18-8-4-5-9-19(18)23-21-20/h1-13H,14H2.
What are the key properties of 3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole?
3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole has a molecular weight of 317.41 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylphenyl)methoxy]-1,2-benzothiazole is sourced from PubChem (CID 57403712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).