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

C31H33IN2O8S — CID 126038906

About ethyl (2Z,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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 126038906) has the molecular formula C31H33IN2O8S and a molecular weight of 720.58 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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: 126038906
• Molecular Formula: C31H33IN2O8S
• Molecular Weight: 720.58 g/mol
• Exact Mass: 720.10
• IUPAC Name: ethyl (2Z,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1I
• InChI: InChI=1S/C31H33IN2O8S/c1-7-39-26(35)16-41-22-11-9-19(13-21(22)32)14-25-29(36)34-28(20-10-12-23(42-17(3)4)24(15-20)38-6)27(30(37)40-8-2)18(5)33-31(34)43-25/h9-15,17,28H,7-8,16H2,1-6H3/b25-14-/t28-/m0/s1
• InChIKey: CEYGRXWVNQYEGW-FPDADZIKSA-N
• XLogP: 4.14
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.58
LogP ≤ 5	4.14
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,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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 126038906) is ethyl (2Z,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1I.

What is the InChIKey of ethyl (2Z,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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 CEYGRXWVNQYEGW-FPDADZIKSA-N. The full InChI is InChI=1S/C31H33IN2O8S/c1-7-39-26(35)16-41-22-11-9-19(13-21(22)32)14-25-29(36)34-28(20-10-12-23(42-17(3)4)24(15-20)38-6)27(30(37)40-8-2)18(5)33-31(34)43-25/h9-15,17,28H,7-8,16H2,1-6H3/b25-14-/t28-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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 720.58 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-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 126038906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).