2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide

C17H8Cl3N5O3S — CID 108728603

About 2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide

2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide (PubChem CID 108728603) has the molecular formula C17H8Cl3N5O3S and a molecular weight of 468.71 g/mol. Its IUPAC name is 2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide
• PubChem CID: 108728603
• Molecular Formula: C17H8Cl3N5O3S
• Molecular Weight: 468.71 g/mol
• Exact Mass: 466.94
• IUPAC Name: 2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide
• SMILES: O=C(Nc1nc2scc(-c3ccc(Cl)cc3Cl)n2n1)c1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C17H8Cl3N5O3S/c18-8-1-3-10(13(20)5-8)14-7-29-17-22-16(23-24(14)17)21-15(26)11-6-9(25(27)28)2-4-12(11)19/h1-7H,(H,21,23,26)
• InChIKey: IRSBUMNERHVKNM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.71
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide (CID 108728603) is 2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide is O=C(Nc1nc2scc(-c3ccc(Cl)cc3Cl)n2n1)c1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of 2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide?

The InChIKey is IRSBUMNERHVKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3N5O3S/c18-8-1-3-10(13(20)5-8)14-7-29-17-22-16(23-24(14)17)21-15(26)11-6-9(25(27)28)2-4-12(11)19/h1-7H,(H,21,23,26).

What are the key properties of 2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide?

2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide has a molecular weight of 468.71 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 108728603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).