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

C26H24ClI2N3O3S — CID 126110292

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

(2E,5S)-5-(4-chlorophenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126110292) has the molecular formula C26H24ClI2N3O3S and a molecular weight of 747.82 g/mol. Its IUPAC name is (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126110292
• Molecular Formula: C26H24ClI2N3O3S
• Molecular Weight: 747.82 g/mol
• Exact Mass: 746.93
• IUPAC Name: (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-N,N-diethyl-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)cc(I)c3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H24ClI2N3O3S/c1-5-31(6-2)25(34)21-14(3)30-26-32(22(21)15-7-9-17(27)10-8-15)24(33)20(36-26)12-16-11-18(28)13-19(29)23(16)35-4/h7-13,22H,5-6H2,1-4H3/b20-12+/t22-/m0/s1
• InChIKey: HXONKAGYIZHGPY-PZDOZLBDSA-N
• XLogP: 4.97
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.82
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
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,5S)-5-(4-chlorophenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126110292) is (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-N,N-diethyl-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)cc(I)c3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is HXONKAGYIZHGPY-PZDOZLBDSA-N. The full InChI is InChI=1S/C26H24ClI2N3O3S/c1-5-31(6-2)25(34)21-14(3)30-26-32(22(21)15-7-9-17(27)10-8-15)24(33)20(36-26)12-16-11-18(28)13-19(29)23(16)35-4/h7-13,22H,5-6H2,1-4H3/b20-12+/t22-/m0/s1.

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

(2E,5S)-5-(4-chlorophenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 747.82 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-5-(4-chlorophenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126110292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).