[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate

C25H22ClN9O5S2 — CID 6253353

About [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate

[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate (PubChem CID 6253353) has the molecular formula C25H22ClN9O5S2 and a molecular weight of 628.10 g/mol. Its IUPAC name is [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
• PubChem CID: 6253353
• Molecular Formula: C25H22ClN9O5S2
• Molecular Weight: 628.10 g/mol
• Exact Mass: 627.09
• IUPAC Name: [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
• SMILES: CCOc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)ccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H22ClN9O5S2/c1-2-38-19-11-14(3-8-18(19)39-24(37)15-4-6-16(26)7-5-15)12-29-31-23(36)20-17(13-42-25-28-9-10-41-25)35(34-30-20)22-21(27)32-40-33-22/h3-8,11-12H,2,9-10,13H2,1H3,(H2,27,32)(H,31,36)/b29-12-
• InChIKey: PDNSMFPGJPNWFM-ULPWCQAASA-N
• XLogP: 3.60
• TPSA: 185.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.10
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?

The IUPAC name of [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate (CID 6253353) is [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate.

What is the SMILES notation for [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?

The canonical SMILES for [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate is CCOc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)ccc1OC(=O)c1ccc(Cl)cc1.

What is the InChIKey of [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?

The InChIKey is PDNSMFPGJPNWFM-ULPWCQAASA-N. The full InChI is InChI=1S/C25H22ClN9O5S2/c1-2-38-19-11-14(3-8-18(19)39-24(37)15-4-6-16(26)7-5-15)12-29-31-23(36)20-17(13-42-25-28-9-10-41-25)35(34-30-20)22-21(27)32-40-33-22/h3-8,11-12H,2,9-10,13H2,1H3,(H2,27,32)(H,31,36)/b29-12-.

What are the key properties of [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?

[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate has a molecular weight of 628.10 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 6253353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).