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

C23H23N3O2S — CID 24956519

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

2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 24956519) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

• Compound Name: 2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
• PubChem CID: 24956519
• Molecular Formula: C23H23N3O2S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.15
• IUPAC Name: 2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
• SMILES: CC1(C)CC(=O)c2sc(N3CCOc4ccc(Nc5ccccc5)cc43)nc2C1
• InChI: InChI=1S/C23H23N3O2S/c1-23(2)13-17-21(19(27)14-23)29-22(25-17)26-10-11-28-20-9-8-16(12-18(20)26)24-15-6-4-3-5-7-15/h3-9,12,24H,10-11,13-14H2,1-2H3
• InChIKey: QCDMLRHWUFTJAR-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?

The IUPAC name of 2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 24956519) is 2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

What is the SMILES notation for 2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?

The canonical SMILES for 2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOc4ccc(Nc5ccccc5)cc43)nc2C1.

What is the InChIKey of 2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?

The InChIKey is QCDMLRHWUFTJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-23(2)13-17-21(19(27)14-23)29-22(25-17)26-10-11-28-20-9-8-16(12-18(20)26)24-15-6-4-3-5-7-15/h3-9,12,24H,10-11,13-14H2,1-2H3.

What are the key properties of 2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?

2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 405.52 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 24956519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).