6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one

C17H12N2O2S — CID 3087427

IUPAC6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(-c4ccccc4)n3)cc2N1
InChIInChI=1S/C17H12N2O2S/c20-16-9-21-15-7-6-12(8-13(15)18-16)14-10-22-17(19-14)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,18,20)
InChIKeyAAZGEBQRRAZIBF-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.81
Rot. Bonds2

About 6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one

6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 3087427) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
PubChem CID3087427
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(-c4ccccc4)n3)cc2N1
InChIInChI=1S/C17H12N2O2S/c20-16-9-21-15-7-6-12(8-13(15)18-16)14-10-22-17(19-14)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,18,20)
InChIKeyAAZGEBQRRAZIBF-UHFFFAOYSA-N
XLogP3.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (CID 3087427) is 6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3csc(-c4ccccc4)n3)cc2N1.
What is the InChIKey of 6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is AAZGEBQRRAZIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c20-16-9-21-15-7-6-12(8-13(15)18-16)14-10-22-17(19-14)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,18,20).
What are the key properties of 6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 308.36 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3087427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).