ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H25ClIN3O3S — CID 99652907

About ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99652907) has the molecular formula C29H25ClIN3O3S and a molecular weight of 657.96 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99652907
• Molecular Formula: C29H25ClIN3O3S
• Molecular Weight: 657.96 g/mol
• Exact Mass: 657.03
• IUPAC Name: ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-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(C)n(-c4ccc(I)cc4)c3C)c(=O)n2[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C29H25ClIN3O3S/c1-5-37-28(36)25-17(3)32-29-34(26(25)22-8-6-7-9-23(22)30)27(35)24(38-29)15-19-14-16(2)33(18(19)4)21-12-10-20(31)11-13-21/h6-15,26H,5H2,1-4H3/b24-15-/t26-/m0/s1
• InChIKey: YKXNJWHWLYFTDO-RISWYLRJSA-N
• XLogP: 5.46
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.96
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99652907) is ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-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(C)n(-c4ccc(I)cc4)c3C)c(=O)n2[C@H]1c1ccccc1Cl.

What is the InChIKey of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YKXNJWHWLYFTDO-RISWYLRJSA-N. The full InChI is InChI=1S/C29H25ClIN3O3S/c1-5-37-28(36)25-17(3)32-29-34(26(25)22-8-6-7-9-23(22)30)27(35)24(38-29)15-19-14-16(2)33(18(19)4)21-12-10-20(31)11-13-21/h6-15,26H,5H2,1-4H3/b24-15-/t26-/m0/s1.

What are the key properties of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 657.96 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99652907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).