ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H29IN2O7S — CID 99662482

About ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99662482) has the molecular formula C33H29IN2O7S and a molecular weight of 724.57 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99662482
• Molecular Formula: C33H29IN2O7S
• Molecular Weight: 724.57 g/mol
• Exact Mass: 724.07
• IUPAC Name: ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccccc4I)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C33H29IN2O7S/c1-5-41-26-17-20(11-16-25(26)43-31(38)23-9-7-8-10-24(23)34)18-27-30(37)36-29(21-12-14-22(40-4)15-13-21)28(32(39)42-6-2)19(3)35-33(36)44-27/h7-18,29H,5-6H2,1-4H3/b27-18+/t29-/m0/s1
• InChIKey: CGTLQBVHOVJOSH-NNAGEYCMSA-N
• XLogP: 5.03
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99662482) is ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccccc4I)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CGTLQBVHOVJOSH-NNAGEYCMSA-N. The full InChI is InChI=1S/C33H29IN2O7S/c1-5-41-26-17-20(11-16-25(26)43-31(38)23-9-7-8-10-24(23)34)18-27-30(37)36-29(21-12-14-22(40-4)15-13-21)28(32(39)42-6-2)19(3)35-33(36)44-27/h7-18,29H,5-6H2,1-4H3/b27-18+/t29-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 724.57 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[3-ethoxy-4-(2-iodobenzoyl)oxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99662482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).