(4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone

C47H44N2O8S2 — CID 158330362

About (4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone

(4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone (PubChem CID 158330362) has the molecular formula C47H44N2O8S2 and a molecular weight of 829.01 g/mol. Its IUPAC name is (4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone.

Molecular Properties

• Compound Name: (4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
• PubChem CID: 158330362
• Molecular Formula: C47H44N2O8S2
• Molecular Weight: 829.01 g/mol
• Exact Mass: 828.25
• IUPAC Name: (4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
• SMILES: CCCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2ccccc21.CCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2ccccc21
• InChI: InChI=1S/C24H23NO4S.C23H21NO4S/c1-3-4-15-29-24-20-11-7-8-12-21(20)30(27,28)25(2)22(24)23(26)19-14-13-17-9-5-6-10-18(17)16-19;1-3-14-28-23-19-10-6-7-11-20(19)29(26,27)24(2)21(23)22(25)18-13-12-16-8-4-5-9-17(16)15-18/h5-14,16H,3-4,15H2,1-2H3;4-13,15H,3,14H2,1-2H3
• InChIKey: GPXTZOYGMCKGAO-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.01
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?

The IUPAC name of (4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone (CID 158330362) is (4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone.

What is the SMILES notation for (4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?

The canonical SMILES for (4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone is CCCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2ccccc21.CCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2ccccc21.

What is the InChIKey of (4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?

The InChIKey is GPXTZOYGMCKGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S.C23H21NO4S/c1-3-4-15-29-24-20-11-7-8-12-21(20)30(27,28)25(2)22(24)23(26)19-14-13-17-9-5-6-10-18(17)16-19;1-3-14-28-23-19-10-6-7-11-20(19)29(26,27)24(2)21(23)22(25)18-13-12-16-8-4-5-9-17(16)15-18/h5-14,16H,3-4,15H2,1-2H3;4-13,15H,3,14H2,1-2H3.

What are the key properties of (4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?

(4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone has a molecular weight of 829.01 g/mol, XLogP of 9.29, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone is sourced from PubChem (CID 158330362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).