ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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

C34H30Cl2I2N2O6S — CID 126040624

About ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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 (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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 126040624) has the molecular formula C34H30Cl2I2N2O6S and a molecular weight of 919.40 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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 (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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: 126040624
• Molecular Formula: C34H30Cl2I2N2O6S
• Molecular Weight: 919.40 g/mol
• Exact Mass: 917.93
• IUPAC Name: ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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)cc(I)c3OCc3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C34H30Cl2I2N2O6S/c1-6-44-33(42)29-18(4)39-34-40(30(29)19-8-10-26(46-17(2)3)27(12-19)43-5)32(41)28(47-34)13-21-11-23(37)15-25(38)31(21)45-16-20-7-9-22(35)14-24(20)36/h7-15,17,30H,6,16H2,1-5H3/b28-13+/t30-/m0/s1
• InChIKey: PTOYSFRBWMQJQL-SILQVNICSA-N
• XLogP: 7.69
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.40
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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 (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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 126040624) is ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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 (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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 (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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)cc(I)c3OCc3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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 PTOYSFRBWMQJQL-SILQVNICSA-N. The full InChI is InChI=1S/C34H30Cl2I2N2O6S/c1-6-44-33(42)29-18(4)39-34-40(30(29)19-8-10-26(46-17(2)3)27(12-19)43-5)32(41)28(47-34)13-21-11-23(37)15-25(38)31(21)45-16-20-7-9-22(35)14-24(20)36/h7-15,17,30H,6,16H2,1-5H3/b28-13+/t30-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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 (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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 919.40 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]-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 126040624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).