2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole

C16H12N4O2S — CID 2815748

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole
SMILESCOc1cccc(Cc2nnc(-c3ccc4nsnc4c3)o2)c1
InChIInChI=1S/C16H12N4O2S/c1-21-12-4-2-3-10(7-12)8-15-17-18-16(22-15)11-5-6-13-14(9-11)20-23-19-13/h2-7,9H,8H2,1H3
InChIKeyJCGBTPHESZYTFQ-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.34
Rot. Bonds4

About 2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole

2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole (PubChem CID 2815748) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole
PubChem CID2815748
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole
SMILESCOc1cccc(Cc2nnc(-c3ccc4nsnc4c3)o2)c1
InChIInChI=1S/C16H12N4O2S/c1-21-12-4-2-3-10(7-12)8-15-17-18-16(22-15)11-5-6-13-14(9-11)20-23-19-13/h2-7,9H,8H2,1H3
InChIKeyJCGBTPHESZYTFQ-UHFFFAOYSA-N
XLogP3.34
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[2-(3-methoxyphenyl)acetyl]-2,1,3-benzothiadiazole-5-carbohydrazide
CID 2815535
6-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-1-(4-methoxyphenyl)-1H-1,2,3-benzotriazole
CID 68663267
2-(2H-benzotriazol-5-yl)-5-[2-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole
CID 68664428
3-[5-(1-Benzotriazolylmethyl)-1,3,4-oxadiazol-2-yl]chromone
CID 129763657
2-(4-Fluorophenyl)-5-(furan-2-yl)benzotriazole
CID 168526484
2-[2-[4-(5-Methoxy-6-methylbenzotriazol-2-yl)phenyl]ethenyl]-5-phenyl-1,3,4-oxadiazole
CID 170847900
N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide
CID 6736127
2-(Benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 26029231
2-[(E)-2-[4-(5-methoxy-6-methylbenzotriazol-2-yl)phenyl]ethenyl]-5-phenyl-1,3,4-oxadiazole
CID 101599964
2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 101930278
2-[5-(2,1,3-Benzothiadiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenol
CID 136877148
5-(Furan-2-yl)-6-methyl-2-(4-methylphenyl)benzotriazole
CID 168526079

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole (CID 2815748) is 2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole is COc1cccc(Cc2nnc(-c3ccc4nsnc4c3)o2)c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is JCGBTPHESZYTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-21-12-4-2-3-10(7-12)8-15-17-18-16(22-15)11-5-6-13-14(9-11)20-23-19-13/h2-7,9H,8H2,1H3.
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole?
2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 324.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2815748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).