2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide

C18H14Cl3N3O4S — CID 41203429

About 2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide

2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide (PubChem CID 41203429) has the molecular formula C18H14Cl3N3O4S and a molecular weight of 474.75 g/mol. Its IUPAC name is 2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
• PubChem CID: 41203429
• Molecular Formula: C18H14Cl3N3O4S
• Molecular Weight: 474.75 g/mol
• Exact Mass: 472.98
• IUPAC Name: 2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2ccc(Cl)c(Cl)c21
• InChI: InChI=1S/C18H14Cl3N3O4S/c1-2-28-8-7-23-16-14(6-5-13(20)15(16)21)29-18(23)22-17(25)11-9-10(24(26)27)3-4-12(11)19/h3-6,9H,2,7-8H2,1H3/b22-18-
• InChIKey: VSDAKVOVSITQHY-PYCFMQQDSA-N
• XLogP: 5.35
• TPSA: 86.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.75
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide (CID 41203429) is 2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide is CCOCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2ccc(Cl)c(Cl)c21.

What is the InChIKey of 2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide?

The InChIKey is VSDAKVOVSITQHY-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H14Cl3N3O4S/c1-2-28-8-7-23-16-14(6-5-13(20)15(16)21)29-18(23)22-17(25)11-9-10(24(26)27)3-4-12(11)19/h3-6,9H,2,7-8H2,1H3/b22-18-.

What are the key properties of 2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide?

2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide has a molecular weight of 474.75 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide is sourced from PubChem (CID 41203429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).