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

C18H12ClN5O4S — CID 108728711

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

4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide (PubChem CID 108728711) has the molecular formula C18H12ClN5O4S and a molecular weight of 429.85 g/mol. Its IUPAC name is 4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide
• PubChem CID: 108728711
• Molecular Formula: C18H12ClN5O4S
• Molecular Weight: 429.85 g/mol
• Exact Mass: 429.03
• IUPAC Name: 4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide
• SMILES: COc1ccccc1-c1csc2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nn12
• InChI: InChI=1S/C18H12ClN5O4S/c1-28-15-5-3-2-4-11(15)14-9-29-18-21-17(22-23(14)18)20-16(25)10-6-7-12(19)13(8-10)24(26)27/h2-9H,1H3,(H,20,22,25)
• InChIKey: UDZVBGJWNWSDFR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.85
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
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 4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide?

The IUPAC name of 4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide (CID 108728711) is 4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide.

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

The canonical SMILES for 4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide is COc1ccccc1-c1csc2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nn12.

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

The InChIKey is UDZVBGJWNWSDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O4S/c1-28-15-5-3-2-4-11(15)14-9-29-18-21-17(22-23(14)18)20-16(25)10-6-7-12(19)13(8-10)24(26)27/h2-9H,1H3,(H,20,22,25).

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

4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide has a molecular weight of 429.85 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 108728711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).