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

C19H17N3O2S — CID 3288975

IUPAC6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1)c1ccccc1
InChIInChI=1S/C19H17N3O2S/c1-12(13-5-3-2-4-6-13)20-19-22-16(11-25-19)14-7-8-17-15(9-14)21-18(23)10-24-17/h2-9,11-12H,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyBLOSZOWUKOEJEQ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.31
Rot. Bonds4

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

6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 3288975) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID3288975
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1)c1ccccc1
InChIInChI=1S/C19H17N3O2S/c1-12(13-5-3-2-4-6-13)20-19-22-16(11-25-19)14-7-8-17-15(9-14)21-18(23)10-24-17/h2-9,11-12H,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyBLOSZOWUKOEJEQ-UHFFFAOYSA-N
XLogP4.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 3288975) is 6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1)c1ccccc1.
What is the InChIKey of 6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BLOSZOWUKOEJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-12(13-5-3-2-4-6-13)20-19-22-16(11-25-19)14-7-8-17-15(9-14)21-18(23)10-24-17/h2-9,11-12H,10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 351.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3288975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).