2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one

C21H14N2OS — CID 163394893

IUPAC2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
SMILESCc1ccccc1-c1ccc2nc3sc4ccccc4n3c(=O)c2c1
InChIInChI=1S/C21H14N2OS/c1-13-6-2-3-7-15(13)14-10-11-17-16(12-14)20(24)23-18-8-4-5-9-19(18)25-21(23)22-17/h2-12H,1H3
InChIKeyVGJMPZONYRZNNO-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.04
Rot. Bonds1

About 2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one

2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one (PubChem CID 163394893) has the molecular formula C21H14N2OS and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one.

Molecular Properties

Compound Name2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
PubChem CID163394893
Molecular FormulaC21H14N2OS
Molecular Weight342.42 g/mol
Exact Mass342.08
IUPAC Name2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
SMILESCc1ccccc1-c1ccc2nc3sc4ccccc4n3c(=O)c2c1
InChIInChI=1S/C21H14N2OS/c1-13-6-2-3-7-15(13)14-10-11-17-16(12-14)20(24)23-18-8-4-5-9-19(18)25-21(23)22-17/h2-12H,1H3
InChIKeyVGJMPZONYRZNNO-UHFFFAOYSA-N
XLogP5.04
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?
The IUPAC name of 2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one (CID 163394893) is 2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one.
What is the SMILES notation for 2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?
The canonical SMILES for 2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one is Cc1ccccc1-c1ccc2nc3sc4ccccc4n3c(=O)c2c1.
What is the InChIKey of 2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?
The InChIKey is VGJMPZONYRZNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2OS/c1-13-6-2-3-7-15(13)14-10-11-17-16(12-14)20(24)23-18-8-4-5-9-19(18)25-21(23)22-17/h2-12H,1H3.
What are the key properties of 2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?
2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one has a molecular weight of 342.42 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one is sourced from PubChem (CID 163394893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).