2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide

C22H20N2O3S — CID 41342712

About 2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide

2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide (PubChem CID 41342712) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
• PubChem CID: 41342712
• Molecular Formula: C22H20N2O3S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.12
• IUPAC Name: 2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
• SMILES: C#CCn1/c(=N/C(=O)Cc2cc(C)ccc2C)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C22H20N2O3S/c1-4-7-24-17-12-18-19(27-9-8-26-18)13-20(17)28-22(24)23-21(25)11-16-10-14(2)5-6-15(16)3/h1,5-6,10,12-13H,7-9,11H2,2-3H3/b23-22-
• InChIKey: MHQICXFQHYZSHO-FCQUAONHSA-N
• XLogP: 3.39
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide?

The IUPAC name of 2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide (CID 41342712) is 2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide.

What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide?

The canonical SMILES for 2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)Cc2cc(C)ccc2C)sc2cc3c(cc21)OCCO3.

What is the InChIKey of 2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide?

The InChIKey is MHQICXFQHYZSHO-FCQUAONHSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-4-7-24-17-12-18-19(27-9-8-26-18)13-20(17)28-22(24)23-21(25)11-16-10-14(2)5-6-15(16)3/h1,5-6,10,12-13H,7-9,11H2,2-3H3/b23-22-.

What are the key properties of 2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide?

2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide has a molecular weight of 392.48 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 41342712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).