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

C12H10N2O2S — CID 82354896

IUPAC2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(-c3cscn3)cc2NC1=O
InChIInChI=1S/C12H10N2O2S/c1-7-12(15)14-9-4-8(2-3-11(9)16-7)10-5-17-6-13-10/h2-7H,1H3,(H,14,15)
InChIKeyYEXHNCLKHZKQOO-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.53
Rot. Bonds1

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

2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 82354896) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
PubChem CID82354896
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(-c3cscn3)cc2NC1=O
InChIInChI=1S/C12H10N2O2S/c1-7-12(15)14-9-4-8(2-3-11(9)16-7)10-5-17-6-13-10/h2-7H,1H3,(H,14,15)
InChIKeyYEXHNCLKHZKQOO-UHFFFAOYSA-N
XLogP2.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (CID 82354896) is 2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(-c3cscn3)cc2NC1=O.
What is the InChIKey of 2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is YEXHNCLKHZKQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-7-12(15)14-9-4-8(2-3-11(9)16-7)10-5-17-6-13-10/h2-7H,1H3,(H,14,15).
What are the key properties of 2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 246.29 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82354896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).