5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine

C19H12N4OS2 — CID 4800454

IUPAC5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine
SMILESc1ccc(Nc2nnc(-c3ccc(-c4nc5ccccc5s4)s3)o2)cc1
InChIInChI=1S/C19H12N4OS2/c1-2-6-12(7-3-1)20-19-23-22-17(24-19)15-10-11-16(25-15)18-21-13-8-4-5-9-14(13)26-18/h1-11H,(H,20,23)
InChIKeyDEWMVVHGQNWTMR-UHFFFAOYSA-N
MW376.47 g/mol
LogP5.82
Rot. Bonds4

About 5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine

5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine (PubChem CID 4800454) has the molecular formula C19H12N4OS2 and a molecular weight of 376.47 g/mol. Its IUPAC name is 5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine
PubChem CID4800454
Molecular FormulaC19H12N4OS2
Molecular Weight376.47 g/mol
Exact Mass376.05
IUPAC Name5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine
SMILESc1ccc(Nc2nnc(-c3ccc(-c4nc5ccccc5s4)s3)o2)cc1
InChIInChI=1S/C19H12N4OS2/c1-2-6-12(7-3-1)20-19-23-22-17(24-19)15-10-11-16(25-15)18-21-13-8-4-5-9-14(13)26-18/h1-11H,(H,20,23)
InChIKeyDEWMVVHGQNWTMR-UHFFFAOYSA-N
XLogP5.82
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine (CID 4800454) is 5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine is c1ccc(Nc2nnc(-c3ccc(-c4nc5ccccc5s4)s3)o2)cc1.
What is the InChIKey of 5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine?
The InChIKey is DEWMVVHGQNWTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4OS2/c1-2-6-12(7-3-1)20-19-23-22-17(24-19)15-10-11-16(25-15)18-21-13-8-4-5-9-14(13)26-18/h1-11H,(H,20,23).
What are the key properties of 5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine?
5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine has a molecular weight of 376.47 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-N-phenyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 4800454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).