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

C20H22N6O3S2 — CID 2946750

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

ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2946750) has the molecular formula C20H22N6O3S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 2946750
• Molecular Formula: C20H22N6O3S2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.12
• IUPAC Name: ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1sc(N)nc1C
• InChI: InChI=1S/C20H22N6O3S2/c1-4-10-26-17(16-12(3)22-19(21)31-16)24-25-20(26)30-11-15(27)23-14-8-6-13(7-9-14)18(28)29-5-2/h4,6-9H,1,5,10-11H2,2-3H3,(H2,21,22)(H,23,27)
• InChIKey: CUWYOWPQRPASGN-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2946750) is ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1sc(N)nc1C.

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

The InChIKey is CUWYOWPQRPASGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S2/c1-4-10-26-17(16-12(3)22-19(21)31-16)24-25-20(26)30-11-15(27)23-14-8-6-13(7-9-14)18(28)29-5-2/h4,6-9H,1,5,10-11H2,2-3H3,(H2,21,22)(H,23,27).

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

ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 458.57 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2946750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).