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

C17H13N3O2S — CID 3087434

IUPAC6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(Nc4ccccc4)n3)cc2N1
InChIInChI=1S/C17H13N3O2S/c21-16-9-22-15-7-6-11(8-13(15)19-16)14-10-23-17(20-14)18-12-4-2-1-3-5-12/h1-8,10H,9H2,(H,18,20)(H,19,21)
InChIKeyXCZJKPMFKDQJJI-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.88
Rot. Bonds3

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

6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 3087434) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
PubChem CID3087434
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(Nc4ccccc4)n3)cc2N1
InChIInChI=1S/C17H13N3O2S/c21-16-9-22-15-7-6-11(8-13(15)19-16)14-10-23-17(20-14)18-12-4-2-1-3-5-12/h1-8,10H,9H2,(H,18,20)(H,19,21)
InChIKeyXCZJKPMFKDQJJI-UHFFFAOYSA-N
XLogP3.88
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (CID 3087434) is 6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3csc(Nc4ccccc4)n3)cc2N1.
What is the InChIKey of 6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is XCZJKPMFKDQJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c21-16-9-22-15-7-6-11(8-13(15)19-16)14-10-23-17(20-14)18-12-4-2-1-3-5-12/h1-8,10H,9H2,(H,18,20)(H,19,21).
What are the key properties of 6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 323.38 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-anilino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3087434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).