(E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

C19H18N2O3S3 — CID 41126176

About (E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

(E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (PubChem CID 41126176) has the molecular formula C19H18N2O3S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is (E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 41126176
• Molecular Formula: C19H18N2O3S3
• Molecular Weight: 418.57 g/mol
• Exact Mass: 418.05
• IUPAC Name: (E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
• SMILES: CSCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C19H18N2O3S3/c1-25-10-6-21-14-11-15-16(24-8-7-23-15)12-17(14)27-19(21)20-18(22)5-4-13-3-2-9-26-13/h2-5,9,11-12H,6-8,10H2,1H3/b5-4+,20-19-
• InChIKey: POIUTTFVFBGFSU-ZBCUWRLKSA-N
• XLogP: 4.04
• TPSA: 52.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.57
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (CID 41126176) is (E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for (E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is CSCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of (E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?

The InChIKey is POIUTTFVFBGFSU-ZBCUWRLKSA-N. The full InChI is InChI=1S/C19H18N2O3S3/c1-25-10-6-21-14-11-15-16(24-8-7-23-15)12-17(14)27-19(21)20-18(22)5-4-13-3-2-9-26-13/h2-5,9,11-12H,6-8,10H2,1H3/b5-4+,20-19-.

What are the key properties of (E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?

(E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 418.57 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 41126176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).