ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide

C22H33IN4O4S — CID 110059119

About ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide

ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide (PubChem CID 110059119) has the molecular formula C22H33IN4O4S and a molecular weight of 576.50 g/mol. Its IUPAC name is ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
• PubChem CID: 110059119
• Molecular Formula: C22H33IN4O4S
• Molecular Weight: 576.50 g/mol
• Exact Mass: 576.13
• IUPAC Name: ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
• SMILES: CCOC(=O)c1sc(C(C)N/C(=N/CC2CCCCO2)NCCc2ccco2)nc1C.I
• InChI: InChI=1S/C22H32N4O4S.HI/c1-4-28-21(27)19-15(2)25-20(31-19)16(3)26-22(23-11-10-17-9-7-13-29-17)24-14-18-8-5-6-12-30-18;/h7,9,13,16,18H,4-6,8,10-12,14H2,1-3H3,(H2,23,24,26);1H
• InChIKey: RUQAWSCZQGCDQI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide?

The IUPAC name of ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide (CID 110059119) is ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide?

The canonical SMILES for ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide is CCOC(=O)c1sc(C(C)N/C(=N/CC2CCCCO2)NCCc2ccco2)nc1C.I.

What is the InChIKey of ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide?

The InChIKey is RUQAWSCZQGCDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S.HI/c1-4-28-21(27)19-15(2)25-20(31-19)16(3)26-22(23-11-10-17-9-7-13-29-17)24-14-18-8-5-6-12-30-18;/h7,9,13,16,18H,4-6,8,10-12,14H2,1-3H3,(H2,23,24,26);1H.

What are the key properties of ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide?

ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide has a molecular weight of 576.50 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide is sourced from PubChem (CID 110059119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).