N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19N3O6S — CID 43938540

About N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43938540) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 43938540
• Molecular Formula: C20H19N3O6S
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.10
• IUPAC Name: N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COCCn1/c(=N/C(=O)C2Oc3ccccc3OC2C)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C20H19N3O6S/c1-12-18(29-16-6-4-3-5-15(16)28-12)19(24)21-20-22(9-10-27-2)14-8-7-13(23(25)26)11-17(14)30-20/h3-8,11-12,18H,9-10H2,1-2H3/b21-20-
• InChIKey: YVFFPMQRVXYRPT-MRCUWXFGSA-N
• XLogP: 2.91
• TPSA: 105.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.45
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43938540) is N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COCCn1/c(=N/C(=O)C2Oc3ccccc3OC2C)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is YVFFPMQRVXYRPT-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-12-18(29-16-6-4-3-5-15(16)28-12)19(24)21-20-22(9-10-27-2)14-8-7-13(23(25)26)11-17(14)30-20/h3-8,11-12,18H,9-10H2,1-2H3/b21-20-.

What are the key properties of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43938540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).