6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole

C21H17NO2S — CID 25232009

IUPAC6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccccc3OCc3ccccc3)sc2c1
InChIInChI=1S/C21H17NO2S/c1-23-16-11-12-18-20(13-16)25-21(22-18)17-9-5-6-10-19(17)24-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyMKIQDTJDBXKKGU-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.55
Rot. Bonds5

About 6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole

6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole (PubChem CID 25232009) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole
PubChem CID25232009
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccccc3OCc3ccccc3)sc2c1
InChIInChI=1S/C21H17NO2S/c1-23-16-11-12-18-20(13-16)25-21(22-18)17-9-5-6-10-19(17)24-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyMKIQDTJDBXKKGU-UHFFFAOYSA-N
XLogP5.55
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole (CID 25232009) is 6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole is COc1ccc2nc(-c3ccccc3OCc3ccccc3)sc2c1.
What is the InChIKey of 6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole?
The InChIKey is MKIQDTJDBXKKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-23-16-11-12-18-20(13-16)25-21(22-18)17-9-5-6-10-19(17)24-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3.
What are the key properties of 6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole?
6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole has a molecular weight of 347.44 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(2-phenylmethoxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 25232009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).