4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione

C25H26N2O4S3 — CID 71577941

About 4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione

4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione (PubChem CID 71577941) has the molecular formula C25H26N2O4S3 and a molecular weight of 514.69 g/mol. Its IUPAC name is 4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione.

Molecular Properties

• Compound Name: 4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione
• PubChem CID: 71577941
• Molecular Formula: C25H26N2O4S3
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.11
• IUPAC Name: 4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione
• SMILES: O=S(=O)(c1ccc2ccccc2c1)N1CCSc2ccc(OCCCN3CCOCC3=S)cc21
• InChI: InChI=1S/C25H26N2O4S3/c28-34(29,22-8-6-19-4-1-2-5-20(19)16-22)27-12-15-33-24-9-7-21(17-23(24)27)31-13-3-10-26-11-14-30-18-25(26)32/h1-2,4-9,16-17H,3,10-15,18H2
• InChIKey: ODDAJNOEWONQEF-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione?

The IUPAC name of 4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione (CID 71577941) is 4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione.

What is the SMILES notation for 4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione?

The canonical SMILES for 4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione is O=S(=O)(c1ccc2ccccc2c1)N1CCSc2ccc(OCCCN3CCOCC3=S)cc21.

What is the InChIKey of 4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione?

The InChIKey is ODDAJNOEWONQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S3/c28-34(29,22-8-6-19-4-1-2-5-20(19)16-22)27-12-15-33-24-9-7-21(17-23(24)27)31-13-3-10-26-11-14-30-18-25(26)32/h1-2,4-9,16-17H,3,10-15,18H2.

What are the key properties of 4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione?

4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione has a molecular weight of 514.69 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione is sourced from PubChem (CID 71577941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).