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

C30H28N4O6S — CID 92905029

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

ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 92905029) has the molecular formula C30H28N4O6S and a molecular weight of 572.64 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 92905029
• Molecular Formula: C30H28N4O6S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.17
• IUPAC Name: ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-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([N+](=O)[O-])cc4)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C30H28N4O6S/c1-6-40-29(36)26-18(3)31-30-33(27(26)20-7-13-24(39-5)14-8-20)28(35)25(41-30)16-21-15-17(2)32(19(21)4)22-9-11-23(12-10-22)34(37)38/h7-16,27H,6H2,1-5H3/b25-16-/t27-/m0/s1
• InChIKey: HALYNTKEVFPDKW-BIWBSIMWSA-N
• XLogP: 4.12
• TPSA: 117.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 92905029) is ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-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([N+](=O)[O-])cc4)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is HALYNTKEVFPDKW-BIWBSIMWSA-N. The full InChI is InChI=1S/C30H28N4O6S/c1-6-40-29(36)26-18(3)31-30-33(27(26)20-7-13-24(39-5)14-8-20)28(35)25(41-30)16-21-15-17(2)32(19(21)4)22-9-11-23(12-10-22)34(37)38/h7-16,27H,6H2,1-5H3/b25-16-/t27-/m0/s1.

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

ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 572.64 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 92905029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).