ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H28ClI2N3O4S — CID 124600548

About ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600548) has the molecular formula C32H28ClI2N3O4S and a molecular weight of 839.92 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600548
• Molecular Formula: C32H28ClI2N3O4S
• Molecular Weight: 839.92 g/mol
• Exact Mass: 838.96
• IUPAC Name: ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-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(OCc4ccccc4Cl)c(I)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C32H28ClI2N3O4S/c1-5-41-31(40)27-18(2)36-32-38(28(27)20-10-12-22(13-11-20)37(3)4)30(39)26(43-32)16-19-14-24(34)29(25(35)15-19)42-17-21-8-6-7-9-23(21)33/h6-16,28H,5,17H2,1-4H3/b26-16+/t28-/m1/s1
• InChIKey: SYCNOBSKDYSVEB-UQDCTOEPSA-N
• XLogP: 6.31
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.92
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600548) is ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-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(OCc4ccccc4Cl)c(I)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SYCNOBSKDYSVEB-UQDCTOEPSA-N. The full InChI is InChI=1S/C32H28ClI2N3O4S/c1-5-41-31(40)27-18(2)36-32-38(28(27)20-10-12-22(13-11-20)37(3)4)30(39)26(43-32)16-19-14-24(34)29(25(35)15-19)42-17-21-8-6-7-9-23(21)33/h6-16,28H,5,17H2,1-4H3/b26-16+/t28-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 839.92 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).