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

C13H13N3O2S — CID 55248527

IUPAC2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NCc3nccs3)cc2NC1=O
InChIInChI=1S/C13H13N3O2S/c1-8-13(17)16-10-6-9(2-3-11(10)18-8)15-7-12-14-4-5-19-12/h2-6,8,15H,7H2,1H3,(H,16,17)
InChIKeyMUNXPEDJKPISNX-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.47
Rot. Bonds3

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

2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 55248527) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
PubChem CID55248527
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NCc3nccs3)cc2NC1=O
InChIInChI=1S/C13H13N3O2S/c1-8-13(17)16-10-6-9(2-3-11(10)18-8)15-7-12-14-4-5-19-12/h2-6,8,15H,7H2,1H3,(H,16,17)
InChIKeyMUNXPEDJKPISNX-UHFFFAOYSA-N
XLogP2.47
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60697346
2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 81307304
2-methyl-6-(1,3-thiazol-2-yl)-4H-1,4-benzoxazin-3-one
CID 116868429
6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215423
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 103817840
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43685723
2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one
CID 43685669
2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
CID 115235415
2-methyl-3-oxo-N-(1,3-thiazol-2-yl)-4H-1,4-benzoxazine-6-carboxamide
CID 110683129
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid
CID 115236902
6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 43781541

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one (CID 55248527) is 2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(NCc3nccs3)cc2NC1=O.
What is the InChIKey of 2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is MUNXPEDJKPISNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-13(17)16-10-6-9(2-3-11(10)18-8)15-7-12-14-4-5-19-12/h2-6,8,15H,7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one?
2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 275.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 55248527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).