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

C28H29I2N3O4S — CID 126113336

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

(2E,5R)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126113336) has the molecular formula C28H29I2N3O4S and a molecular weight of 757.43 g/mol. Its IUPAC name is (2E,5R)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126113336
• Molecular Formula: C28H29I2N3O4S
• Molecular Weight: 757.43 g/mol
• Exact Mass: 757.00
• IUPAC Name: (2E,5R)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1I
• InChI: InChI=1S/C28H29I2N3O4S/c1-6-32(7-2)27(35)23-16(4)31-28-33(24(23)18-11-9-10-12-21(18)36-5)26(34)22(38-28)15-17-13-19(29)25(37-8-3)20(30)14-17/h9-15,24H,6-8H2,1-5H3/b22-15+/t24-/m1/s1
• InChIKey: PQXYBESTXZUFCN-WLGHQHAYSA-N
• XLogP: 4.72
• TPSA: 73.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.43
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
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-[(4-ethoxy-3,5-diiodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126113336) is (2E,5R)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5R)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1I.

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

The InChIKey is PQXYBESTXZUFCN-WLGHQHAYSA-N. The full InChI is InChI=1S/C28H29I2N3O4S/c1-6-32(7-2)27(35)23-16(4)31-28-33(24(23)18-11-9-10-12-21(18)36-5)26(34)22(38-28)15-17-13-19(29)25(37-8-3)20(30)14-17/h9-15,24H,6-8H2,1-5H3/b22-15+/t24-/m1/s1.

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

(2E,5R)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 757.43 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126113336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).