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

C12H11N3O2S — CID 3087438

IUPAC6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(-c3csc(N)n3)cc21
InChIInChI=1S/C12H11N3O2S/c1-15-9-4-7(8-6-18-12(13)14-8)2-3-10(9)17-5-11(15)16/h2-4,6H,5H2,1H3,(H2,13,14)
InChIKeySTHIZLTYZQLTNT-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.75
Rot. Bonds1

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

6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 3087438) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID3087438
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(-c3csc(N)n3)cc21
InChIInChI=1S/C12H11N3O2S/c1-15-9-4-7(8-6-18-12(13)14-8)2-3-10(9)17-5-11(15)16/h2-4,6H,5H2,1H3,(H2,13,14)
InChIKeySTHIZLTYZQLTNT-UHFFFAOYSA-N
XLogP1.75
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one (CID 3087438) is 6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(-c3csc(N)n3)cc21.
What is the InChIKey of 6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is STHIZLTYZQLTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-15-9-4-7(8-6-18-12(13)14-8)2-3-10(9)17-5-11(15)16/h2-4,6H,5H2,1H3,(H2,13,14).
What are the key properties of 6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one?
6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 261.31 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3087438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).