ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H25IN2O5S — CID 21172111

About ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21172111) has the molecular formula C28H25IN2O5S and a molecular weight of 628.49 g/mol. Its IUPAC name is ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21172111
• Molecular Formula: C28H25IN2O5S
• Molecular Weight: 628.49 g/mol
• Exact Mass: 628.05
• IUPAC Name: ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(I)o3)c2=O)=N1
• InChI: InChI=1S/C28H25IN2O5S/c1-4-8-19-24(27(33)35-5-2)25(23-18-10-7-6-9-16(18)11-13-20(23)34-3)31-26(32)21(37-28(31)30-19)15-17-12-14-22(29)36-17/h6-7,9-15,25H,4-5,8H2,1-3H3/b21-15+
• InChIKey: DFEWQVPDEFRUOQ-RCCKNPSSSA-N
• XLogP: 4.94
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.49
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21172111) is ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(I)o3)c2=O)=N1.

What is the InChIKey of ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DFEWQVPDEFRUOQ-RCCKNPSSSA-N. The full InChI is InChI=1S/C28H25IN2O5S/c1-4-8-19-24(27(33)35-5-2)25(23-18-10-7-6-9-16(18)11-13-20(23)34-3)31-26(32)21(37-28(31)30-19)15-17-12-14-22(29)36-17/h6-7,9-15,25H,4-5,8H2,1-3H3/b21-15+.

What are the key properties of ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 628.49 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21172111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).