3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide

C24H29N3O7S — CID 3328480

About 3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide

3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 3328480) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 3328480
• Molecular Formula: C24H29N3O7S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.17
• IUPAC Name: 3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C24H29N3O7S/c1-5-31-12-11-26-18-10-9-17(27(29)30)15-21(18)35-24(26)25-23(28)16-13-19(32-6-2)22(34-8-4)20(14-16)33-7-3/h9-10,13-15H,5-8,11-12H2,1-4H3/b25-24-
• InChIKey: NXPFKNQMHSSPAX-IZHYLOQSSA-N
• XLogP: 4.58
• TPSA: 114.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide (CID 3328480) is 3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is NXPFKNQMHSSPAX-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-5-31-12-11-26-18-10-9-17(27(29)30)15-21(18)35-24(26)25-23(28)16-13-19(32-6-2)22(34-8-4)20(14-16)33-7-3/h9-10,13-15H,5-8,11-12H2,1-4H3/b25-24-.

What are the key properties of 3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?

3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 503.58 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 3328480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).