6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C19H17N3O2S — CID 2468356

IUPAC6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(NCCc4ccccc4)n3)cc2N1
InChIInChI=1S/C19H17N3O2S/c23-18-11-24-17-7-6-14(10-15(17)21-18)16-12-25-19(22-16)20-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,20,22)(H,21,23)
InChIKeyGFHPMWFECCQAHV-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.80
Rot. Bonds5

About 6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 2468356) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID2468356
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(NCCc4ccccc4)n3)cc2N1
InChIInChI=1S/C19H17N3O2S/c23-18-11-24-17-7-6-14(10-15(17)21-18)16-12-25-19(22-16)20-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,20,22)(H,21,23)
InChIKeyGFHPMWFECCQAHV-UHFFFAOYSA-N
XLogP3.80
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 7529091
6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2999460
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide
CID 146021487
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide
CID 146021892
6-(2-thiophen-2-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 7529130
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide
CID 146021832
(2S)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431353
(2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431352
3-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995327
6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 22333269

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 2468356) is 6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3csc(NCCc4ccccc4)n3)cc2N1.
What is the InChIKey of 6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GFHPMWFECCQAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c23-18-11-24-17-7-6-14(10-15(17)21-18)16-12-25-19(22-16)20-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,20,22)(H,21,23).
What are the key properties of 6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 351.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2468356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).