N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide

C24H28N2O4S2 — CID 41126186

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

N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide (PubChem CID 41126186) has the molecular formula C24H28N2O4S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide
• PubChem CID: 41126186
• Molecular Formula: C24H28N2O4S2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.15
• IUPAC Name: N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide
• SMILES: CCCCCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CCSC)OCCO4)cc1
• InChI: InChI=1S/C24H28N2O4S2/c1-3-4-5-11-28-18-8-6-17(7-9-18)23(27)25-24-26(10-14-31-2)19-15-20-21(16-22(19)32-24)30-13-12-29-20/h6-9,15-16H,3-5,10-14H2,1-2H3/b25-24-
• InChIKey: OITCOMLOZCKEEZ-IZHYLOQSSA-N
• XLogP: 5.15
• TPSA: 62.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide (CID 41126186) is N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide.

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

The canonical SMILES for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CCSC)OCCO4)cc1.

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

The InChIKey is OITCOMLOZCKEEZ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H28N2O4S2/c1-3-4-5-11-28-18-8-6-17(7-9-18)23(27)25-24-26(10-14-31-2)19-15-20-21(16-22(19)32-24)30-13-12-29-20/h6-9,15-16H,3-5,10-14H2,1-2H3/b25-24-.

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

N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide has a molecular weight of 472.63 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide is sourced from PubChem (CID 41126186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).