N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide

C24H20N4O5S2 — CID 23774982

About N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide

N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide (PubChem CID 23774982) has the molecular formula C24H20N4O5S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
• PubChem CID: 23774982
• Molecular Formula: C24H20N4O5S2
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.09
• IUPAC Name: N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
• SMILES: CCOc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1
• InChI: InChI=1S/C24H20N4O5S2/c1-2-33-20-6-4-3-5-18(20)26-22(29)14-34-24-27-19-12-9-16(13-21(19)35-24)25-23(30)15-7-10-17(11-8-15)28(31)32/h3-13H,2,14H2,1H3,(H,25,30)(H,26,29)
• InChIKey: XRDLQNYYQMWQOH-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 123.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide?

The IUPAC name of N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide (CID 23774982) is N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide.

What is the SMILES notation for N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide?

The canonical SMILES for N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide is CCOc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1.

What is the InChIKey of N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide?

The InChIKey is XRDLQNYYQMWQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S2/c1-2-33-20-6-4-3-5-18(20)26-22(29)14-34-24-27-19-12-9-16(13-21(19)35-24)25-23(30)15-7-10-17(11-8-15)28(31)32/h3-13H,2,14H2,1H3,(H,25,30)(H,26,29).

What are the key properties of N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide?

N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide has a molecular weight of 508.58 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide is sourced from PubChem (CID 23774982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).