2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one

C16H11N3OSSe — CID 70689763

IUPAC2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one
SMILESCc1ccccc1-c1nnc(-n2[se]c3ccccc3c2=O)s1
InChIInChI=1S/C16H11N3OSSe/c1-10-6-2-3-7-11(10)14-17-18-16(21-14)19-15(20)12-8-4-5-9-13(12)22-19/h2-9H,1H3
InChIKeyAUJYJCFURGCVHH-UHFFFAOYSA-N
MW372.31 g/mol
LogP2.87
Rot. Bonds2

About 2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one

2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one (PubChem CID 70689763) has the molecular formula C16H11N3OSSe and a molecular weight of 372.31 g/mol. Its IUPAC name is 2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one
PubChem CID70689763
Molecular FormulaC16H11N3OSSe
Molecular Weight372.31 g/mol
Exact Mass372.98
IUPAC Name2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one
SMILESCc1ccccc1-c1nnc(-n2[se]c3ccccc3c2=O)s1
InChIInChI=1S/C16H11N3OSSe/c1-10-6-2-3-7-11(10)14-17-18-16(21-14)19-15(20)12-8-4-5-9-13(12)22-19/h2-9H,1H3
InChIKeyAUJYJCFURGCVHH-UHFFFAOYSA-N
XLogP2.87
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one (CID 70689763) is 2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one is Cc1ccccc1-c1nnc(-n2[se]c3ccccc3c2=O)s1.
What is the InChIKey of 2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one?
The InChIKey is AUJYJCFURGCVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OSSe/c1-10-6-2-3-7-11(10)14-17-18-16(21-14)19-15(20)12-8-4-5-9-13(12)22-19/h2-9H,1H3.
What are the key properties of 2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one?
2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one has a molecular weight of 372.31 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 70689763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).