5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one

C23H22N2O2S — CID 24956158

IUPAC5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccccc5)cc43)nc2C1
InChIInChI=1S/C23H22N2O2S/c1-23(2)13-17-21(19(26)14-23)28-22(24-17)25-10-11-27-20-9-8-16(12-18(20)25)15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyHIKQLXGUPAZZHU-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.50
Rot. Bonds2

About 5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 24956158) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID24956158
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccccc5)cc43)nc2C1
InChIInChI=1S/C23H22N2O2S/c1-23(2)13-17-21(19(26)14-23)28-22(24-17)25-10-11-27-20-9-8-16(12-18(20)25)15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyHIKQLXGUPAZZHU-UHFFFAOYSA-N
XLogP5.50
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one (CID 24956158) is 5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccccc5)cc43)nc2C1.
What is the InChIKey of 5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is HIKQLXGUPAZZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-23(2)13-17-21(19(26)14-23)28-22(24-17)25-10-11-27-20-9-8-16(12-18(20)25)15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 390.51 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 24956158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).