ethyl (2Z,5R)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H33N3O4S — CID 126069371

About ethyl (2Z,5R)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126069371) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126069371
• Molecular Formula: C32H33N3O4S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.22
• IUPAC Name: ethyl (2Z,5R)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-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(-c4cccc(C)c4)c3C)c(=O)n2[C@@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C32H33N3O4S/c1-7-38-26-14-12-23(13-15-26)29-28(31(37)39-8-2)21(5)33-32-35(29)30(36)27(40-32)18-24-17-20(4)34(22(24)6)25-11-9-10-19(3)16-25/h9-18,29H,7-8H2,1-6H3/b27-18-/t29-/m1/s1
• InChIKey: DYPHINALSZUXQZ-LAUBZIAYSA-N
• XLogP: 4.91
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126069371) is ethyl (2Z,5R)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-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(-c4cccc(C)c4)c3C)c(=O)n2[C@@H]1c1ccc(OCC)cc1.

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

The InChIKey is DYPHINALSZUXQZ-LAUBZIAYSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-7-38-26-14-12-23(13-15-26)29-28(31(37)39-8-2)21(5)33-32-35(29)30(36)27(40-32)18-24-17-20(4)34(22(24)6)25-11-9-10-19(3)16-25/h9-18,29H,7-8H2,1-6H3/b27-18-/t29-/m1/s1.

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

ethyl (2Z,5R)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 555.70 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126069371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).