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

C35H32IN3O6S — CID 126039718

About ethyl (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]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-[(2-cyanophenyl)methoxy]-3-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 126039718) has the molecular formula C35H32IN3O6S and a molecular weight of 749.63 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-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 (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-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: 126039718
• Molecular Formula: C35H32IN3O6S
• Molecular Weight: 749.63 g/mol
• Exact Mass: 749.11
• IUPAC Name: ethyl (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-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\c3ccc(OCc4ccccc4C#N)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C35H32IN3O6S/c1-6-43-34(41)31-21(4)38-35-39(32(31)23-12-14-28(45-20(2)3)29(17-23)42-5)33(40)30(46-35)16-22-11-13-27(26(36)15-22)44-19-25-10-8-7-9-24(25)18-37/h7-17,20,32H,6,19H2,1-5H3/b30-16-/t32-/m1/s1
• InChIKey: LERDNDHBPJKBFQ-FIXXDFOUSA-N
• XLogP: 5.65
• TPSA: 112.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.63
LogP ≤ 5	5.65
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 (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-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 (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039718) is ethyl (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-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 (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-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 (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-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\c3ccc(OCc4ccccc4C#N)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-[(2-cyanophenyl)methoxy]-3-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 LERDNDHBPJKBFQ-FIXXDFOUSA-N. The full InChI is InChI=1S/C35H32IN3O6S/c1-6-43-34(41)31-21(4)38-35-39(32(31)23-12-14-28(45-20(2)3)29(17-23)42-5)33(40)30(46-35)16-22-11-13-27(26(36)15-22)44-19-25-10-8-7-9-24(25)18-37/h7-17,20,32H,6,19H2,1-5H3/b30-16-/t32-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]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-[(2-cyanophenyl)methoxy]-3-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 749.63 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-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 126039718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).