methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C21H19N3O9S — CID 43940170

About methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 43940170) has the molecular formula C21H19N3O9S and a molecular weight of 489.46 g/mol. Its IUPAC name is methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 43940170
• Molecular Formula: C21H19N3O9S
• Molecular Weight: 489.46 g/mol
• Exact Mass: 489.08
• IUPAC Name: methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C21H19N3O9S/c1-29-14-6-11(12(24(27)28)7-15(14)30-2)20(26)22-21-23(10-19(25)31-3)13-8-16-17(9-18(13)34-21)33-5-4-32-16/h6-9H,4-5,10H2,1-3H3/b22-21-
• InChIKey: HKJDVSHKSYVJRQ-DQRAZIAOSA-N
• XLogP: 2.31
• TPSA: 140.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.46
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 43940170) is methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)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-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])sc2cc3c(cc21)OCCO3.

What is the InChIKey of methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The InChIKey is HKJDVSHKSYVJRQ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H19N3O9S/c1-29-14-6-11(12(24(27)28)7-15(14)30-2)20(26)22-21-23(10-19(25)31-3)13-8-16-17(9-18(13)34-21)33-5-4-32-16/h6-9H,4-5,10H2,1-3H3/b22-21-.

What are the key properties of methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 489.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(4,5-dimethoxy-2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).