propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H28N4O6S — CID 126041477

About propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126041477) has the molecular formula C30H28N4O6S and a molecular weight of 572.64 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126041477
• Molecular Formula: C30H28N4O6S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.17
• IUPAC Name: propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccn4-c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1
• InChI: InChI=1S/C30H28N4O6S/c1-5-39-24-14-8-20(9-15-24)27-26(29(36)40-18(2)3)19(4)31-30-33(27)28(35)25(41-30)17-23-7-6-16-32(23)21-10-12-22(13-11-21)34(37)38/h6-18,27H,5H2,1-4H3/b25-17+/t27-/m1/s1
• InChIKey: IVGARUWNSJPBEJ-ABBNRAPFSA-N
• XLogP: 4.28
• TPSA: 117.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126041477) is propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccn4-c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1.

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

The InChIKey is IVGARUWNSJPBEJ-ABBNRAPFSA-N. The full InChI is InChI=1S/C30H28N4O6S/c1-5-39-24-14-8-20(9-15-24)27-26(29(36)40-18(2)3)19(4)31-30-33(27)28(35)25(41-30)17-23-7-6-16-32(23)21-10-12-22(13-11-21)34(37)38/h6-18,27H,5H2,1-4H3/b25-17+/t27-/m1/s1.

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

propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 572.64 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126041477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).