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

C20H17IN2O5S — CID 43979187

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

methyl 3-[2-(2-iodobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 43979187) has the molecular formula C20H17IN2O5S and a molecular weight of 524.34 g/mol. Its IUPAC name is methyl 3-[2-(2-iodobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-(2-iodobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• PubChem CID: 43979187
• Molecular Formula: C20H17IN2O5S
• Molecular Weight: 524.34 g/mol
• Exact Mass: 523.99
• IUPAC Name: methyl 3-[2-(2-iodobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)c2ccccc2I)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C20H17IN2O5S/c1-26-18(24)6-7-23-14-10-15-16(28-9-8-27-15)11-17(14)29-20(23)22-19(25)12-4-2-3-5-13(12)21/h2-5,10-11H,6-9H2,1H3/b22-20-
• InChIKey: FJYQHUQITFDRJV-XDOYNYLZSA-N
• XLogP: 3.38
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.34
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-iodobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The IUPAC name of methyl 3-[2-(2-iodobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 43979187) is methyl 3-[2-(2-iodobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

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

The canonical SMILES for methyl 3-[2-(2-iodobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2ccccc2I)sc2cc3c(cc21)OCCO3.

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

The InChIKey is FJYQHUQITFDRJV-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17IN2O5S/c1-26-18(24)6-7-23-14-10-15-16(28-9-8-27-15)11-17(14)29-20(23)22-19(25)12-4-2-3-5-13(12)21/h2-5,10-11H,6-9H2,1H3/b22-20-.

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

methyl 3-[2-(2-iodobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 524.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(2-iodobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43979187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).