N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C25H31N3O5S2 — CID 3267270

About N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 3267270) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 3267270
• Molecular Formula: C25H31N3O5S2
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.17
• IUPAC Name: N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC(C)C3)cc1)n2CCOC
• InChI: InChI=1S/C25H31N3O5S2/c1-4-33-20-9-12-22-23(16-20)34-25(28(22)14-15-32-3)26-24(29)19-7-10-21(11-8-19)35(30,31)27-13-5-6-18(2)17-27/h7-12,16,18H,4-6,13-15,17H2,1-3H3/b26-25-
• InChIKey: MAAOZNAMGWIVHE-QPLCGJKRSA-N
• XLogP: 3.91
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 3267270) is N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC(C)C3)cc1)n2CCOC.

What is the InChIKey of N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is MAAOZNAMGWIVHE-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-4-33-20-9-12-22-23(16-20)34-25(28(22)14-15-32-3)26-24(29)19-7-10-21(11-8-19)35(30,31)27-13-5-6-18(2)17-27/h7-12,16,18H,4-6,13-15,17H2,1-3H3/b26-25-.

What are the key properties of N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 517.67 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 3267270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).