ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C24H23Cl2N5O4S — CID 126363941

About ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126363941) has the molecular formula C24H23Cl2N5O4S and a molecular weight of 548.45 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126363941
• Molecular Formula: C24H23Cl2N5O4S
• Molecular Weight: 548.45 g/mol
• Exact Mass: 547.08
• IUPAC Name: ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1
• InChI: InChI=1S/C24H23Cl2N5O4S/c1-3-10-31-20(13-27-22(33)18-9-8-16(25)12-19(18)26)29-30-24(31)36-14-21(32)28-17-7-5-6-15(11-17)23(34)35-4-2/h3,5-9,11-12H,1,4,10,13-14H2,2H3,(H,27,33)(H,28,32)
• InChIKey: MIKKMIBVPOFLCQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126363941) is ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1.

What is the InChIKey of ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is MIKKMIBVPOFLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O4S/c1-3-10-31-20(13-27-22(33)18-9-8-16(25)12-19(18)26)29-30-24(31)36-14-21(32)28-17-7-5-6-15(11-17)23(34)35-4-2/h3,5-9,11-12H,1,4,10,13-14H2,2H3,(H,27,33)(H,28,32).

What are the key properties of ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 548.45 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[5-[[(2,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126363941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).