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

C28H30IN3O5S — CID 126112410

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

(2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126112410) has the molecular formula C28H30IN3O5S and a molecular weight of 647.54 g/mol. Its IUPAC name is (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)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-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126112410
• Molecular Formula: C28H30IN3O5S
• Molecular Weight: 647.54 g/mol
• Exact Mass: 647.10
• IUPAC Name: (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc(I)c1O
• InChI: InChI=1S/C28H30IN3O5S/c1-6-31(7-2)27(35)23-16(4)30-28-32(24(23)18-11-9-10-12-20(18)36-5)26(34)22(38-28)15-17-13-19(29)25(33)21(14-17)37-8-3/h9-15,24,33H,6-8H2,1-5H3/b22-15+/t24-/m1/s1
• InChIKey: QHNVVGREFZXVOS-WLGHQHAYSA-N
• XLogP: 3.82
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)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-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126112410) is (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)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-[(3-ethoxy-4-hydroxy-5-iodophenyl)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-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc(I)c1O.

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

The InChIKey is QHNVVGREFZXVOS-WLGHQHAYSA-N. The full InChI is InChI=1S/C28H30IN3O5S/c1-6-31(7-2)27(35)23-16(4)30-28-32(24(23)18-11-9-10-12-20(18)36-5)26(34)22(38-28)15-17-13-19(29)25(33)21(14-17)37-8-3/h9-15,24,33H,6-8H2,1-5H3/b22-15+/t24-/m1/s1.

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

(2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)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 647.54 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)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 126112410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).