3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C16H13N3O3S — CID 86812956

IUPAC3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cccc3c2OC(C)C(=O)N3)n1
InChIInChI=1S/C16H13N3O3S/c1-8-7-23-16(18-8)11(6-17)13(20)10-4-3-5-12-14(10)22-9(2)15(21)19-12/h3-5,7,9,11H,1-2H3,(H,19,21)
InChIKeyLJNMTRYXFPTKIS-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.66
Rot. Bonds3

About 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 86812956) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID86812956
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cccc3c2OC(C)C(=O)N3)n1
InChIInChI=1S/C16H13N3O3S/c1-8-7-23-16(18-8)11(6-17)13(20)10-4-3-5-12-14(10)22-9(2)15(21)19-12/h3-5,7,9,11H,1-2H3,(H,19,21)
InChIKeyLJNMTRYXFPTKIS-UHFFFAOYSA-N
XLogP2.66
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 86812956) is 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is Cc1csc(C(C#N)C(=O)c2cccc3c2OC(C)C(=O)N3)n1.
What is the InChIKey of 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is LJNMTRYXFPTKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-8-7-23-16(18-8)11(6-17)13(20)10-4-3-5-12-14(10)22-9(2)15(21)19-12/h3-5,7,9,11H,1-2H3,(H,19,21).
What are the key properties of 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 327.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 86812956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).