2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile

C19H18N2OS — CID 54577787

IUPAC2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile
SMILESCCCC(C)n1c(=O)sc2cc(-c3ccccc3C#N)ccc21
InChIInChI=1S/C19H18N2OS/c1-3-6-13(2)21-17-10-9-14(11-18(17)23-19(21)22)16-8-5-4-7-15(16)12-20/h4-5,7-11,13H,3,6H2,1-2H3
InChIKeyHDIRQLLCAQCSBK-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.96
Rot. Bonds4

About 2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile

2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile (PubChem CID 54577787) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile.

Molecular Properties

Compound Name2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile
PubChem CID54577787
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile
SMILESCCCC(C)n1c(=O)sc2cc(-c3ccccc3C#N)ccc21
InChIInChI=1S/C19H18N2OS/c1-3-6-13(2)21-17-10-9-14(11-18(17)23-19(21)22)16-8-5-4-7-15(16)12-20/h4-5,7-11,13H,3,6H2,1-2H3
InChIKeyHDIRQLLCAQCSBK-UHFFFAOYSA-N
XLogP4.96
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile?
The IUPAC name of 2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile (CID 54577787) is 2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile.
What is the SMILES notation for 2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile?
The canonical SMILES for 2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile is CCCC(C)n1c(=O)sc2cc(-c3ccccc3C#N)ccc21.
What is the InChIKey of 2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile?
The InChIKey is HDIRQLLCAQCSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-3-6-13(2)21-17-10-9-14(11-18(17)23-19(21)22)16-8-5-4-7-15(16)12-20/h4-5,7-11,13H,3,6H2,1-2H3.
What are the key properties of 2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile?
2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile has a molecular weight of 322.43 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile is sourced from PubChem (CID 54577787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).