2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole

C21H17NOS — CID 134847661

IUPAC2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole
SMILESCOc1cccc(Cc2ccccc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H17NOS/c1-23-18-12-7-10-16(14-15-8-3-2-4-9-15)20(18)21-22-17-11-5-6-13-19(17)24-21/h2-13H,14H2,1H3
InChIKeyDRLJLNQNLIJLNP-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.56
Rot. Bonds4

About 2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole

2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole (PubChem CID 134847661) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole
PubChem CID134847661
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole
SMILESCOc1cccc(Cc2ccccc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H17NOS/c1-23-18-12-7-10-16(14-15-8-3-2-4-9-15)20(18)21-22-17-11-5-6-13-19(17)24-21/h2-13H,14H2,1H3
InChIKeyDRLJLNQNLIJLNP-UHFFFAOYSA-N
XLogP5.56
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
2-(4-Methoxyphenyl)benzothiazole
CID 95753
GW-610
CID 6712941
2-(2'-Hydroxy-3'-methoxyphenyl)benzothiazole
CID 95754
2-(2-Methoxyphenyl)benzothiazole
CID 95764
3-(2-Benzothiazolyl)coumarin
CID 395989
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
4-(6-Methoxy-1,3-benzothiazol-2-yl)aniline
CID 391870
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
Benzothiazole, 6-methoxy-2,5-dimethyl-
CID 114285
2-(2-Fluorophenyl)-6-Methoxy-1,3-Benzothiazole
CID 25232189

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole (CID 134847661) is 2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole is COc1cccc(Cc2ccccc2)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole?
The InChIKey is DRLJLNQNLIJLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NOS/c1-23-18-12-7-10-16(14-15-8-3-2-4-9-15)20(18)21-22-17-11-5-6-13-19(17)24-21/h2-13H,14H2,1H3.
What are the key properties of 2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole?
2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole has a molecular weight of 331.44 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-6-methoxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 134847661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).