(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C25H22ClI2N3O3S — CID 126102250

About (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126102250) has the molecular formula C25H22ClI2N3O3S and a molecular weight of 733.80 g/mol. Its IUPAC name is (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126102250
• Molecular Formula: C25H22ClI2N3O3S
• Molecular Weight: 733.80 g/mol
• Exact Mass: 732.92
• IUPAC Name: (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)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/c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H22ClI2N3O3S/c1-4-30(5-2)24(34)20-13(3)29-25-31(21(20)15-6-8-16(26)9-7-15)23(33)19(35-25)12-14-10-17(27)22(32)18(28)11-14/h6-12,21,32H,4-5H2,1-3H3/b19-12+/t21-/m1/s1
• InChIKey: BQYQSSSGHGLXLY-PRWBYUBPSA-N
• XLogP: 4.67
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.80
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126102250) is (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)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/c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is BQYQSSSGHGLXLY-PRWBYUBPSA-N. The full InChI is InChI=1S/C25H22ClI2N3O3S/c1-4-30(5-2)24(34)20-13(3)29-25-31(21(20)15-6-8-16(26)9-7-15)23(33)19(35-25)12-14-10-17(27)22(32)18(28)11-14/h6-12,21,32H,4-5H2,1-3H3/b19-12+/t21-/m1/s1.

What are the key properties of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 733.80 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126102250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).