methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide

C18H22F3IN4O2S — CID 111615237

About methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide

methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide (PubChem CID 111615237) has the molecular formula C18H22F3IN4O2S and a molecular weight of 542.37 g/mol. Its IUPAC name is methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
• PubChem CID: 111615237
• Molecular Formula: C18H22F3IN4O2S
• Molecular Weight: 542.37 g/mol
• Exact Mass: 542.05
• IUPAC Name: methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCc1ccc(C(=O)OC)cc1.I
• InChI: InChI=1S/C18H21F3N4O2S.HI/c1-3-22-17(24-10-15-25-14(11-28-15)18(19,20)21)23-9-8-12-4-6-13(7-5-12)16(26)27-2;/h4-7,11H,3,8-10H2,1-2H3,(H2,22,23,24);1H
• InChIKey: YZCRCXCGYWFDQR-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.37
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?

The IUPAC name of methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide (CID 111615237) is methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide.

What is the SMILES notation for methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?

The canonical SMILES for methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCc1ccc(C(=O)OC)cc1.I.

What is the InChIKey of methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?

The InChIKey is YZCRCXCGYWFDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S.HI/c1-3-22-17(24-10-15-25-14(11-28-15)18(19,20)21)23-9-8-12-4-6-13(7-5-12)16(26)27-2;/h4-7,11H,3,8-10H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?

methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide has a molecular weight of 542.37 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111615237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).