ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H31IN2O7S — CID 124600297

About ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600297) has the molecular formula C33H31IN2O7S and a molecular weight of 726.59 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600297
• Molecular Formula: C33H31IN2O7S
• Molecular Weight: 726.59 g/mol
• Exact Mass: 726.09
• IUPAC Name: ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C33H31IN2O7S/c1-6-42-32(38)28-19(2)35-33-36(29(28)22-12-13-24(39-3)25(17-22)40-4)31(37)27(44-33)16-21-14-23(34)30(26(15-21)41-5)43-18-20-10-8-7-9-11-20/h7-17,29H,6,18H2,1-5H3/b27-16+/t29-/m1/s1
• InChIKey: DQVFCMDCRZKNCL-MIUGUJGPSA-N
• XLogP: 5.01
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600297) is ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DQVFCMDCRZKNCL-MIUGUJGPSA-N. The full InChI is InChI=1S/C33H31IN2O7S/c1-6-42-32(38)28-19(2)35-33-36(29(28)22-12-13-24(39-3)25(17-22)40-4)31(37)27(44-33)16-21-14-23(34)30(26(15-21)41-5)43-18-20-10-8-7-9-11-20/h7-17,29H,6,18H2,1-5H3/b27-16+/t29-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 726.59 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).