methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate

C21H14Cl2N4O3S — CID 108742347

About methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 108742347) has the molecular formula C21H14Cl2N4O3S and a molecular weight of 473.34 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 108742347
• Molecular Formula: C21H14Cl2N4O3S
• Molecular Weight: 473.34 g/mol
• Exact Mass: 472.02
• IUPAC Name: methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C/C(=O)Nc2nc3scc(-c4cc(Cl)ccc4Cl)n3n2)cc1
• InChI: InChI=1S/C21H14Cl2N4O3S/c1-30-19(29)13-5-2-12(3-6-13)4-9-18(28)24-20-25-21-27(26-20)17(11-31-21)15-10-14(22)7-8-16(15)23/h2-11H,1H3,(H,24,26,28)/b9-4+
• InChIKey: RTJUXLBAEGRRLQ-RUDMXATFSA-N
• XLogP: 5.20
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.34
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate (CID 108742347) is methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2nc3scc(-c4cc(Cl)ccc4Cl)n3n2)cc1.

What is the InChIKey of methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

The InChIKey is RTJUXLBAEGRRLQ-RUDMXATFSA-N. The full InChI is InChI=1S/C21H14Cl2N4O3S/c1-30-19(29)13-5-2-12(3-6-13)4-9-18(28)24-20-25-21-27(26-20)17(11-31-21)15-10-14(22)7-8-16(15)23/h2-11H,1H3,(H,24,26,28)/b9-4+.

What are the key properties of methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 473.34 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 108742347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).