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

C32H33IN4O3S — CID 126100372

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

(2E,5S)-N,N-diethyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126100372) has the molecular formula C32H33IN4O3S and a molecular weight of 680.61 g/mol. Its IUPAC name is (2E,5S)-N,N-diethyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-N,N-diethyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126100372
• Molecular Formula: C32H33IN4O3S
• Molecular Weight: 680.61 g/mol
• Exact Mass: 680.13
• IUPAC Name: (2E,5S)-N,N-diethyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-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(I)cc4)c3C)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C32H33IN4O3S/c1-7-35(8-2)31(39)28-20(4)34-32-37(29(28)25-11-9-10-12-26(25)40-6)30(38)27(41-32)18-22-17-19(3)36(21(22)5)24-15-13-23(33)14-16-24/h9-18,29H,7-8H2,1-6H3/b27-18+/t29-/m0/s1
• InChIKey: COSVIPCJVFXBFL-NNAGEYCMSA-N
• XLogP: 5.12
• TPSA: 68.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,5S)-N,N-diethyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-N,N-diethyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126100372) is (2E,5S)-N,N-diethyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5S)-N,N-diethyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-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(I)cc4)c3C)c(=O)n2[C@H]1c1ccccc1OC.

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

The InChIKey is COSVIPCJVFXBFL-NNAGEYCMSA-N. The full InChI is InChI=1S/C32H33IN4O3S/c1-7-35(8-2)31(39)28-20(4)34-32-37(29(28)25-11-9-10-12-26(25)40-6)30(38)27(41-32)18-22-17-19(3)36(21(22)5)24-15-13-23(33)14-16-24/h9-18,29H,7-8H2,1-6H3/b27-18+/t29-/m0/s1.

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

(2E,5S)-N,N-diethyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 680.61 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-N,N-diethyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126100372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).