2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide

C21H20N2O4S — CID 43943140

About 2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide

2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide (PubChem CID 43943140) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide.

Molecular Properties

• Compound Name: 2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
• PubChem CID: 43943140
• Molecular Formula: C21H20N2O4S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.11
• IUPAC Name: 2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
• SMILES: C=CCn1/c(=N/C(=O)COc2cccc(C)c2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C21H20N2O4S/c1-3-7-23-16-11-17-18(26-9-8-25-17)12-19(16)28-21(23)22-20(24)13-27-15-6-4-5-14(2)10-15/h3-6,10-12H,1,7-9,13H2,2H3/b22-21-
• InChIKey: QBJMTRHOKQASCN-DQRAZIAOSA-N
• XLogP: 3.47
• TPSA: 62.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide?

The IUPAC name of 2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide (CID 43943140) is 2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide.

What is the SMILES notation for 2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide?

The canonical SMILES for 2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)COc2cccc(C)c2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of 2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide?

The InChIKey is QBJMTRHOKQASCN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-7-23-16-11-17-18(26-9-8-25-17)12-19(16)28-21(23)22-20(24)13-27-15-6-4-5-14(2)10-15/h3-6,10-12H,1,7-9,13H2,2H3/b22-21-.

What are the key properties of 2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide?

2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43943140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).