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

C12H9BrN2O2S — CID 116968053

IUPAC6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(-c3csc(Br)n3)cc2NC1=O
InChIInChI=1S/C12H9BrN2O2S/c1-6-11(16)14-8-4-7(2-3-10(8)17-6)9-5-18-12(13)15-9/h2-6H,1H3,(H,14,16)
InChIKeyGENSDWXFWQBREY-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.29
Rot. Bonds1

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

6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 116968053) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID116968053
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(-c3csc(Br)n3)cc2NC1=O
InChIInChI=1S/C12H9BrN2O2S/c1-6-11(16)14-8-4-7(2-3-10(8)17-6)9-5-18-12(13)15-9/h2-6H,1H3,(H,14,16)
InChIKeyGENSDWXFWQBREY-UHFFFAOYSA-N
XLogP3.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 82354896
N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]methanesulfonamide
CID 42227420
N-[4-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]methanesulfonamide
CID 42227421
6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82342189
4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 82033953
2-methyl-6-(1,3-thiazol-2-yl)-4H-1,4-benzoxazin-3-one
CID 116868429
3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 21001957
3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995483
2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one
CID 117001112
2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 141178570
5-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-4-carboxylic acid
CID 82371313
6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82366118

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 116968053) is 6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(-c3csc(Br)n3)cc2NC1=O.
What is the InChIKey of 6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is GENSDWXFWQBREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-6-11(16)14-8-4-7(2-3-10(8)17-6)9-5-18-12(13)15-9/h2-6H,1H3,(H,14,16).
What are the key properties of 6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 325.19 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116968053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).