propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate

C33H34IN3O4S — CID 21172992

About propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate

propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate (PubChem CID 21172992) has the molecular formula C33H34IN3O4S and a molecular weight of 695.62 g/mol. Its IUPAC name is propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate
• PubChem CID: 21172992
• Molecular Formula: C33H34IN3O4S
• Molecular Weight: 695.62 g/mol
• Exact Mass: 695.13
• IUPAC Name: propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate
• SMILES: CCOc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(C)n(-c5ccc(C)c(I)c5)c4C)c(=O)n32)cc1
• InChI: InChI=1S/C33H34IN3O4S/c1-8-40-26-13-10-23(11-14-26)30-29(32(39)41-18(2)3)21(6)35-33-37(30)31(38)28(42-33)16-24-15-20(5)36(22(24)7)25-12-9-19(4)27(34)17-25/h9-18,30H,8H2,1-7H3/b28-16+
• InChIKey: YNHPKUFHCYNRHE-LQKURTRISA-N
• XLogP: 5.91
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate?

The IUPAC name of propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate (CID 21172992) is propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate.

What is the SMILES notation for propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate?

The canonical SMILES for propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate is CCOc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(C)n(-c5ccc(C)c(I)c5)c4C)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate?

The InChIKey is YNHPKUFHCYNRHE-LQKURTRISA-N. The full InChI is InChI=1S/C33H34IN3O4S/c1-8-40-26-13-10-23(11-14-26)30-29(32(39)41-18(2)3)21(6)35-33-37(30)31(38)28(42-33)16-24-15-20(5)36(22(24)7)25-12-9-19(4)27(34)17-25/h9-18,30H,8H2,1-7H3/b28-16+.

What are the key properties of propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate?

propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate has a molecular weight of 695.62 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E)-5-(4-ethoxyphenyl)-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-carboxylate is sourced from PubChem (CID 21172992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).