ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C42H35ClN4O6S — CID 126042079

About ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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 (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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 126042079) has the molecular formula C42H35ClN4O6S and a molecular weight of 759.28 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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 (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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: 126042079
• Molecular Formula: C42H35ClN4O6S
• Molecular Weight: 759.28 g/mol
• Exact Mass: 758.20
• IUPAC Name: ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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(Cl)ccc2OC)n2c(s/c(=C/c3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)c2=O)=N1
• InChI: InChI=1S/C42H35ClN4O6S/c1-4-12-33-37(41(49)53-5-2)39(32-25-29(43)17-22-35(32)52-3)46-40(48)36(54-42(46)44-33)24-28-23-34(26-13-8-6-9-14-26)45(38(28)27-15-10-7-11-16-27)30-18-20-31(21-19-30)47(50)51/h6-11,13-25,39H,4-5,12H2,1-3H3/b36-24+/t39-/m1/s1
• InChIKey: JWEBZVNONHUALB-FSIJRYPJSA-N
• XLogP: 8.27
• TPSA: 117.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.28
LogP ≤ 5	8.27
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 ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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 (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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 126042079) is ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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 (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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 (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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(Cl)ccc2OC)n2c(s/c(=C/c3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)c2=O)=N1.

What is the InChIKey of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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 JWEBZVNONHUALB-FSIJRYPJSA-N. The full InChI is InChI=1S/C42H35ClN4O6S/c1-4-12-33-37(41(49)53-5-2)39(32-25-29(43)17-22-35(32)52-3)46-40(48)36(54-42(46)44-33)24-28-23-34(26-13-8-6-9-14-26)45(38(28)27-15-10-7-11-16-27)30-18-20-31(21-19-30)47(50)51/h6-11,13-25,39H,4-5,12H2,1-3H3/b36-24+/t39-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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 (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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 759.28 g/mol, XLogP of 8.27, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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 126042079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).