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

C19H15IN2O4S2 — CID 98122678

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

ethyl (2E,5R)-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98122678) has the molecular formula C19H15IN2O4S2 and a molecular weight of 526.38 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98122678
• Molecular Formula: C19H15IN2O4S2
• Molecular Weight: 526.38 g/mol
• Exact Mass: 525.95
• IUPAC Name: ethyl (2E,5R)-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1cccs1
• InChI: InChI=1S/C19H15IN2O4S2/c1-3-25-18(24)15-10(2)21-19-22(16(15)12-5-4-8-27-12)17(23)13(28-19)9-11-6-7-14(20)26-11/h4-9,16H,3H2,1-2H3/b13-9+/t16-/m0/s1
• InChIKey: GBKGCSYLWWLZLS-WQMJKPAKSA-N
• XLogP: 3.06
• TPSA: 73.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	3.06
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,5R)-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98122678) is ethyl (2E,5R)-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1cccs1.

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

The InChIKey is GBKGCSYLWWLZLS-WQMJKPAKSA-N. The full InChI is InChI=1S/C19H15IN2O4S2/c1-3-25-18(24)15-10(2)21-19-22(16(15)12-5-4-8-27-12)17(23)13(28-19)9-11-6-7-14(20)26-11/h4-9,16H,3H2,1-2H3/b13-9+/t16-/m0/s1.

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

ethyl (2E,5R)-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 526.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98122678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).