N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide

C22H20N4O5S2 — CID 3380933

About N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 3380933) has the molecular formula C22H20N4O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 3380933
• Molecular Formula: C22H20N4O5S2
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.09
• IUPAC Name: N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CCOCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc(NC(C)=O)ccc21
• InChI: InChI=1S/C22H20N4O5S2/c1-3-31-9-8-25-17-6-4-15(23-13(2)27)12-19(17)33-22(25)24-21(28)20-11-14-10-16(26(29)30)5-7-18(14)32-20/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,27)/b24-22-
• InChIKey: CIFLZYFPLTUURO-GYHWCHFESA-N
• XLogP: 4.56
• TPSA: 115.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide (CID 3380933) is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide is CCOCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc(NC(C)=O)ccc21.

What is the InChIKey of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is CIFLZYFPLTUURO-GYHWCHFESA-N. The full InChI is InChI=1S/C22H20N4O5S2/c1-3-31-9-8-25-17-6-4-15(23-13(2)27)12-19(17)33-22(25)24-21(28)20-11-14-10-16(26(29)30)5-7-18(14)32-20/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,27)/b24-22-.

What are the key properties of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3380933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).