(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C25H26IN3O5S — CID 126113554

About (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126113554) has the molecular formula C25H26IN3O5S and a molecular weight of 607.47 g/mol. Its IUPAC name is (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126113554
• Molecular Formula: C25H26IN3O5S
• Molecular Weight: 607.47 g/mol
• Exact Mass: 607.06
• IUPAC Name: (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C25H26IN3O5S/c1-6-28(7-2)24(31)21-14(3)27-25-29(22(21)17-12-15(32-4)8-10-18(17)33-5)23(30)19(35-25)13-16-9-11-20(26)34-16/h8-13,22H,6-7H2,1-5H3/b19-13+/t22-/m1/s1
• InChIKey: QCWHJIZUVQUYFT-OOIVEFLKSA-N
• XLogP: 3.32
• TPSA: 86.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.47
LogP ≤ 5	3.32
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 (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126113554) is (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.

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

The InChIKey is QCWHJIZUVQUYFT-OOIVEFLKSA-N. The full InChI is InChI=1S/C25H26IN3O5S/c1-6-28(7-2)24(31)21-14(3)27-25-29(22(21)17-12-15(32-4)8-10-18(17)33-5)23(30)19(35-25)13-16-9-11-20(26)34-16/h8-13,22H,6-7H2,1-5H3/b19-13+/t22-/m1/s1.

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

(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 607.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126113554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).