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

C32H32ClIN4O2S — CID 126101592

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

(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126101592) has the molecular formula C32H32ClIN4O2S and a molecular weight of 699.06 g/mol. Its IUPAC name is (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]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-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126101592
• Molecular Formula: C32H32ClIN4O2S
• Molecular Weight: 699.06 g/mol
• Exact Mass: 698.10
• IUPAC Name: (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-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/c3cc(C)n(-c4ccc(C)c(I)c4)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H32ClIN4O2S/c1-7-36(8-2)31(40)28-20(5)35-32-38(29(28)22-10-12-24(33)13-11-22)30(39)27(41-32)16-23-15-19(4)37(21(23)6)25-14-9-18(3)26(34)17-25/h9-17,29H,7-8H2,1-6H3/b27-16+/t29-/m1/s1
• InChIKey: HCUSOTRRFVHMTP-MIUGUJGPSA-N
• XLogP: 6.08
• TPSA: 59.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.06
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]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-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126101592) is (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-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-(4-chlorophenyl)-N,N-diethyl-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]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-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-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/c3cc(C)n(-c4ccc(C)c(I)c4)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is HCUSOTRRFVHMTP-MIUGUJGPSA-N. The full InChI is InChI=1S/C32H32ClIN4O2S/c1-7-36(8-2)31(40)28-20(5)35-32-38(29(28)22-10-12-24(33)13-11-22)30(39)27(41-32)16-23-15-19(4)37(21(23)6)25-14-9-18(3)26(34)17-25/h9-17,29H,7-8H2,1-6H3/b27-16+/t29-/m1/s1.

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

(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 699.06 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 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-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126101592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).