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

C29H23I2N3O4S — CID 126084731

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

(2E,5R)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126084731) has the molecular formula C29H23I2N3O4S and a molecular weight of 763.40 g/mol. Its IUPAC name is (2E,5R)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126084731
• Molecular Formula: C29H23I2N3O4S
• Molecular Weight: 763.40 g/mol
• Exact Mass: 762.95
• IUPAC Name: (2E,5R)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(I)cc(I)c4OC)c(=O)n32)cc1
• InChI: InChI=1S/C29H23I2N3O4S/c1-16-24(27(35)33-20-7-5-4-6-8-20)25(17-9-11-21(37-2)12-10-17)34-28(36)23(39-29(34)32-16)14-18-13-19(30)15-22(31)26(18)38-3/h4-15,25H,1-3H3,(H,33,35)/b23-14+/t25-/m1/s1
• InChIKey: BVPFJFSPNGOTOS-AQIZGWBQSA-N
• XLogP: 5.10
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.40
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E,5R)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126084731) is (2E,5R)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5R)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(I)cc(I)c4OC)c(=O)n32)cc1.

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

The InChIKey is BVPFJFSPNGOTOS-AQIZGWBQSA-N. The full InChI is InChI=1S/C29H23I2N3O4S/c1-16-24(27(35)33-20-7-5-4-6-8-20)25(17-9-11-21(37-2)12-10-17)34-28(36)23(39-29(34)32-16)14-18-13-19(30)15-22(31)26(18)38-3/h4-15,25H,1-3H3,(H,33,35)/b23-14+/t25-/m1/s1.

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

(2E,5R)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 763.40 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126084731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).