4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol

C26H37N3O4S3 — CID 18759924

About 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol

4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol (PubChem CID 18759924) has the molecular formula C26H37N3O4S3 and a molecular weight of 551.80 g/mol. Its IUPAC name is 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol.

Molecular Properties

• Compound Name: 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol
• PubChem CID: 18759924
• Molecular Formula: C26H37N3O4S3
• Molecular Weight: 551.80 g/mol
• Exact Mass: 551.19
• IUPAC Name: 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol
• SMILES: CCSC1(SCC)CN(CCCN2CCN(c3ccc(O)cc3)CC2)S(=O)(=O)c2cccc(OC)c21
• InChI: InChI=1S/C26H37N3O4S3/c1-4-34-26(35-5-2)20-29(36(31,32)24-9-6-8-23(33-3)25(24)26)15-7-14-27-16-18-28(19-17-27)21-10-12-22(30)13-11-21/h6,8-13,30H,4-5,7,14-20H2,1-3H3
• InChIKey: SZMCWSYQLPSGSI-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.80
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol?

The IUPAC name of 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol (CID 18759924) is 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol.

What is the SMILES notation for 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol?

The canonical SMILES for 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol is CCSC1(SCC)CN(CCCN2CCN(c3ccc(O)cc3)CC2)S(=O)(=O)c2cccc(OC)c21.

What is the InChIKey of 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol?

The InChIKey is SZMCWSYQLPSGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S3/c1-4-34-26(35-5-2)20-29(36(31,32)24-9-6-8-23(33-3)25(24)26)15-7-14-27-16-18-28(19-17-27)21-10-12-22(30)13-11-21/h6,8-13,30H,4-5,7,14-20H2,1-3H3.

What are the key properties of 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol?

4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol has a molecular weight of 551.80 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol is sourced from PubChem (CID 18759924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).