ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H32I2N2O8S — CID 126037504

About ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037504) has the molecular formula C35H32I2N2O8S and a molecular weight of 894.52 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]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 (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126037504
• Molecular Formula: C35H32I2N2O8S
• Molecular Weight: 894.52 g/mol
• Exact Mass: 894.00
• IUPAC Name: ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]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(OCc4ccc5c(c4)OCO5)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C35H32I2N2O8S/c1-6-43-34(41)30-19(4)38-35-39(31(30)22-8-10-26(47-18(2)3)27(15-22)42-5)33(40)29(48-35)14-21-11-23(36)32(24(37)12-21)44-16-20-7-9-25-28(13-20)46-17-45-25/h7-15,18,31H,6,16-17H2,1-5H3/b29-14-/t31-/m1/s1
• InChIKey: ITFFELIBKNIIMO-LHJNOJRUSA-N
• XLogP: 6.11
• TPSA: 106.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.52
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]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 (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037504) is ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]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 (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]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 (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]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(OCc4ccc5c(c4)OCO5)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]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 ITFFELIBKNIIMO-LHJNOJRUSA-N. The full InChI is InChI=1S/C35H32I2N2O8S/c1-6-43-34(41)30-19(4)38-35-39(31(30)22-8-10-26(47-18(2)3)27(15-22)42-5)33(40)29(48-35)14-21-11-23(36)32(24(37)12-21)44-16-20-7-9-25-28(13-20)46-17-45-25/h7-15,18,31H,6,16-17H2,1-5H3/b29-14-/t31-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]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 894.52 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]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 126037504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).