N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide

C23H26N2O4S2 — CID 30680588

About N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide

N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide (PubChem CID 30680588) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide.

Molecular Properties

• Compound Name: N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide
• PubChem CID: 30680588
• Molecular Formula: C23H26N2O4S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.13
• IUPAC Name: N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide
• SMILES: CCCCCOc1cccc(C(=O)/N=c2\sc3cc4c(cc3n2CCSC)OCO4)c1
• InChI: InChI=1S/C23H26N2O4S2/c1-3-4-5-10-27-17-8-6-7-16(12-17)22(26)24-23-25(9-11-30-2)18-13-19-20(29-15-28-19)14-21(18)31-23/h6-8,12-14H,3-5,9-11,15H2,1-2H3/b24-23-
• InChIKey: AWHVCKCDNBCQKL-VHXPQNKSSA-N
• XLogP: 5.10
• TPSA: 62.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.10
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-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide?

The IUPAC name of N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide (CID 30680588) is N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide.

What is the SMILES notation for N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide?

The canonical SMILES for N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide is CCCCCOc1cccc(C(=O)/N=c2\sc3cc4c(cc3n2CCSC)OCO4)c1.

What is the InChIKey of N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide?

The InChIKey is AWHVCKCDNBCQKL-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-3-4-5-10-27-17-8-6-7-16(12-17)22(26)24-23-25(9-11-30-2)18-13-19-20(29-15-28-19)14-21(18)31-23/h6-8,12-14H,3-5,9-11,15H2,1-2H3/b24-23-.

What are the key properties of N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide?

N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide has a molecular weight of 458.61 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide is sourced from PubChem (CID 30680588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).