4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one

C24H18N2O2S — CID 39086443

IUPAC4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cscn3)cc2N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18N2O2S/c27-23-14-28-22-12-11-19(20-15-29-16-25-20)13-21(22)26(23)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,15-16,24H,14H2
InChIKeyWUVASDXTPQUMBX-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.33
Rot. Bonds4

About 4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one

4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one (PubChem CID 39086443) has the molecular formula C24H18N2O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
PubChem CID39086443
Molecular FormulaC24H18N2O2S
Molecular Weight398.49 g/mol
Exact Mass398.11
IUPAC Name4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cscn3)cc2N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18N2O2S/c27-23-14-28-22-12-11-19(20-15-29-16-25-20)13-21(22)26(23)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,15-16,24H,14H2
InChIKeyWUVASDXTPQUMBX-UHFFFAOYSA-N
XLogP5.33
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one (CID 39086443) is 4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cscn3)cc2N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The InChIKey is WUVASDXTPQUMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2S/c27-23-14-28-22-12-11-19(20-15-29-16-25-20)13-21(22)26(23)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,15-16,24H,14H2.
What are the key properties of 4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one has a molecular weight of 398.49 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 39086443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).