ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C43H38N4O7S — CID 124600823

About ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600823) has the molecular formula C43H38N4O7S and a molecular weight of 754.87 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600823
• Molecular Formula: C43H38N4O7S
• Molecular Weight: 754.87 g/mol
• Exact Mass: 754.25
• IUPAC Name: ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)c2=O)=N1
• InChI: InChI=1S/C43H38N4O7S/c1-5-13-34-38(42(49)54-6-2)40(33-26-32(52-3)22-23-36(33)53-4)46-41(48)37(55-43(46)44-34)25-29-24-35(27-14-9-7-10-15-27)45(39(29)28-16-11-8-12-17-28)30-18-20-31(21-19-30)47(50)51/h7-12,14-26,40H,5-6,13H2,1-4H3/b37-25-/t40-/m0/s1
• InChIKey: MUVFJRXYVQSLBT-LSVWWTIFSA-N
• XLogP: 7.63
• TPSA: 127.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.87
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600823) is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)c2=O)=N1.

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

The InChIKey is MUVFJRXYVQSLBT-LSVWWTIFSA-N. The full InChI is InChI=1S/C43H38N4O7S/c1-5-13-34-38(42(49)54-6-2)40(33-26-32(52-3)22-23-36(33)53-4)46-41(48)37(55-43(46)44-34)25-29-24-35(27-14-9-7-10-15-27)45(39(29)28-16-11-8-12-17-28)30-18-20-31(21-19-30)47(50)51/h7-12,14-26,40H,5-6,13H2,1-4H3/b37-25-/t40-/m0/s1.

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

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 754.87 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).