4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile

C16H12N2OS — CID 131985775

IUPAC4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile
SMILESCOc1ccc2cnsc2c1-c1ccc(C#N)c(C)c1
InChIInChI=1S/C16H12N2OS/c1-10-7-11(3-4-12(10)8-17)15-14(19-2)6-5-13-9-18-20-16(13)15/h3-7,9H,1-2H3
InChIKeyQJHLLYUAAICGSX-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.15
Rot. Bonds2

About 4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile

4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile (PubChem CID 131985775) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile
PubChem CID131985775
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile
SMILESCOc1ccc2cnsc2c1-c1ccc(C#N)c(C)c1
InChIInChI=1S/C16H12N2OS/c1-10-7-11(3-4-12(10)8-17)15-14(19-2)6-5-13-9-18-20-16(13)15/h3-7,9H,1-2H3
InChIKeyQJHLLYUAAICGSX-UHFFFAOYSA-N
XLogP4.15
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile (CID 131985775) is 4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile is COc1ccc2cnsc2c1-c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile?
The InChIKey is QJHLLYUAAICGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c1-10-7-11(3-4-12(10)8-17)15-14(19-2)6-5-13-9-18-20-16(13)15/h3-7,9H,1-2H3.
What are the key properties of 4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile?
4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile is sourced from PubChem (CID 131985775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).