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

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

2-(3,4-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide (PubChem CID 41342909) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(3,4-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-(3,4-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
PubChem CID	41342909
Molecular Formula	C22H20N2O3S
Molecular Weight	392.48 g/mol
Exact Mass	392.12
IUPAC Name	2-(3,4-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)Cc2ccc(C)c(C)c2)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)11-16-6-5-14(2)15(3)10-16/h1,5-6,10,12-13H,7-9,11H2,2-3H3/b23-22-
InChIKey	XPBDXRPCKYGPKF-FCQUAONHSA-N
XLogP	3.39
TPSA	52.82 Å²
H-Bond Donors
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-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-(3,4-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide (CID 41342909) is 2-(3,4-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-(3,4-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-(3,4-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)Cc2ccc(C)c(C)c2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is XPBDXRPCKYGPKF-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)11-16-6-5-14(2)15(3)10-16/h1,5-6,10,12-13H,7-9,11H2,2-3H3/b23-22-.

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

2-(3,4-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-(3,4-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 41342909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).