8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one

C13H12ClN3O2S — CID 168583782

IUPAC8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2c(NCc3cnc(Cl)s3)cccc21
InChIInChI=1S/C13H12ClN3O2S/c1-17-10-4-2-3-9(12(10)19-7-11(17)18)15-5-8-6-16-13(14)20-8/h2-4,6,15H,5,7H2,1H3
InChIKeyGAKLEPIJJIUDSJ-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.76
Rot. Bonds3

About 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one

8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 168583782) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one
PubChem CID168583782
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2c(NCc3cnc(Cl)s3)cccc21
InChIInChI=1S/C13H12ClN3O2S/c1-17-10-4-2-3-9(12(10)19-7-11(17)18)15-5-8-6-16-13(14)20-8/h2-4,6,15H,5,7H2,1H3
InChIKeyGAKLEPIJJIUDSJ-UHFFFAOYSA-N
XLogP2.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one
CID 168581198
3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-5-methylimidazolidine-2,4-dione
CID 168583817
8-(ethylsulfamoylamino)-4-methyl-1,4-benzoxazin-3-one
CID 110630398
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
CID 168580226
8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
CID 168581328
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperidin-4-ol
CID 168580176
N-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]cyclopentanecarboxamide
CID 168584196
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline
CID 168581248
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyclopropyl-3H-isoindol-1-one
CID 168582484
2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168607716
8-(cyclopentylsulfamoylamino)-4-methyl-1,4-benzoxazin-3-one
CID 110630401
2-bromo-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenethiol
CID 168583358

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one (CID 168583782) is 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2c(NCc3cnc(Cl)s3)cccc21.
What is the InChIKey of 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is GAKLEPIJJIUDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-17-10-4-2-3-9(12(10)19-7-11(17)18)15-5-8-6-16-13(14)20-8/h2-4,6,15H,5,7H2,1H3.
What are the key properties of 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one?
8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 309.78 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 168583782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).