4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile

C15H10N2OS — CID 25232190

IUPAC4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile
SMILESCOc1ccc2nc(-c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C15H10N2OS/c1-18-12-6-7-13-14(8-12)19-15(17-13)11-4-2-10(9-16)3-5-11/h2-8H,1H3
InChIKeyZIKYQHVPEWMFIU-UHFFFAOYSA-N
MW266.33 g/mol
LogP3.84
Rot. Bonds2

About 4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile

4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile (PubChem CID 25232190) has the molecular formula C15H10N2OS and a molecular weight of 266.33 g/mol. Its IUPAC name is 4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile
PubChem CID25232190
Molecular FormulaC15H10N2OS
Molecular Weight266.33 g/mol
Exact Mass266.05
IUPAC Name4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile
SMILESCOc1ccc2nc(-c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C15H10N2OS/c1-18-12-6-7-13-14(8-12)19-15(17-13)11-4-2-10(9-16)3-5-11/h2-8H,1H3
InChIKeyZIKYQHVPEWMFIU-UHFFFAOYSA-N
XLogP3.84
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile?
The IUPAC name of 4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile (CID 25232190) is 4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile?
The canonical SMILES for 4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile is COc1ccc2nc(-c3ccc(C#N)cc3)sc2c1.
What is the InChIKey of 4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile?
The InChIKey is ZIKYQHVPEWMFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2OS/c1-18-12-6-7-13-14(8-12)19-15(17-13)11-4-2-10(9-16)3-5-11/h2-8H,1H3.
What are the key properties of 4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile?
4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile has a molecular weight of 266.33 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-1,3-benzothiazol-2-yl)benzonitrile is sourced from PubChem (CID 25232190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).