ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H35IN2O7S — CID 126036045

About ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126036045) has the molecular formula C31H35IN2O7S and a molecular weight of 706.60 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126036045
• Molecular Formula: C31H35IN2O7S
• Molecular Weight: 706.60 g/mol
• Exact Mass: 706.12
• IUPAC Name: ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(OCC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C31H35IN2O7S/c1-8-38-24-14-19(13-21(32)28(24)39-9-2)15-25-29(35)34-27(20-11-12-22(41-17(4)5)23(16-20)37-7)26(30(36)40-10-3)18(6)33-31(34)42-25/h11-17,27H,8-10H2,1-7H3/b25-15+/t27-/m0/s1
• InChIKey: BWNHMPWYCLCMDH-FQKMCRJQSA-N
• XLogP: 5.00
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.60
LogP ≤ 5	5.00
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,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126036045) is ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(OCC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BWNHMPWYCLCMDH-FQKMCRJQSA-N. The full InChI is InChI=1S/C31H35IN2O7S/c1-8-38-24-14-19(13-21(32)28(24)39-9-2)15-25-29(35)34-27(20-11-12-22(41-17(4)5)23(16-20)37-7)26(30(36)40-10-3)18(6)33-31(34)42-25/h11-17,27H,8-10H2,1-7H3/b25-15+/t27-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 706.60 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126036045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).