methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C24H26N2O6S — CID 41006651

About methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 41006651) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 41006651
• Molecular Formula: C24H26N2O6S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.15
• IUPAC Name: methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: CCCCCOc1cccc(C(=O)/N=c2\sc3cc4c(cc3n2CC(=O)OC)OCCO4)c1
• InChI: InChI=1S/C24H26N2O6S/c1-3-4-5-9-30-17-8-6-7-16(12-17)23(28)25-24-26(15-22(27)29-2)18-13-19-20(14-21(18)33-24)32-11-10-31-19/h6-8,12-14H,3-5,9-11,15H2,1-2H3/b25-24-
• InChIKey: IJRCKXMGXOCULC-IZHYLOQSSA-N
• XLogP: 3.96
• TPSA: 88.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	3.96
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 methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 41006651) is methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is CCCCCOc1cccc(C(=O)/N=c2\sc3cc4c(cc3n2CC(=O)OC)OCCO4)c1.

What is the InChIKey of methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The InChIKey is IJRCKXMGXOCULC-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-3-4-5-9-30-17-8-6-7-16(12-17)23(28)25-24-26(15-22(27)29-2)18-13-19-20(14-21(18)33-24)32-11-10-31-19/h6-8,12-14H,3-5,9-11,15H2,1-2H3/b25-24-.

What are the key properties of methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 470.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3-pentoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41006651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).