ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H22I2N2O5S — CID 124601901

About ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124601901) has the molecular formula C30H22I2N2O5S and a molecular weight of 776.39 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124601901
• Molecular Formula: C30H22I2N2O5S
• Molecular Weight: 776.39 g/mol
• Exact Mass: 775.93
• IUPAC Name: ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C30H22I2N2O5S/c1-3-38-29(37)24-25(18-10-6-4-7-11-18)33-30-34(26(24)19-12-8-5-9-13-19)28(36)23(40-30)15-20-14-21(31)16-22(32)27(20)39-17(2)35/h4-16,26H,3H2,1-2H3/b23-15-/t26-/m1/s1
• InChIKey: HYVCRFPDIPPTLK-IBYCJETLSA-N
• XLogP: 5.07
• TPSA: 86.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.39
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124601901) is ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1.

What is the InChIKey of ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HYVCRFPDIPPTLK-IBYCJETLSA-N. The full InChI is InChI=1S/C30H22I2N2O5S/c1-3-38-29(37)24-25(18-10-6-4-7-11-18)33-30-34(26(24)19-12-8-5-9-13-19)28(36)23(40-30)15-20-14-21(31)16-22(32)27(20)39-17(2)35/h4-16,26H,3H2,1-2H3/b23-15-/t26-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 776.39 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(2-acetyloxy-3,5-diiodophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124601901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).