ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C39H35N3O7S — CID 124598110

About ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598110) has the molecular formula C39H35N3O7S and a molecular weight of 689.79 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598110
• Molecular Formula: C39H35N3O7S
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.22
• IUPAC Name: ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3c(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc4ccccc34)c2=O)=N1
• InChI: InChI=1S/C39H35N3O7S/c1-5-9-31-34(38(45)48-6-2)35(26-14-12-24(13-15-26)23(3)4)41-36(43)33(50-39(41)40-31)22-30-29-11-8-7-10-25(29)18-21-32(30)49-37(44)27-16-19-28(20-17-27)42(46)47/h7-8,10-23,35H,5-6,9H2,1-4H3/b33-22-/t35-/m1/s1
• InChIKey: YZXFJEAETYREDI-IMMOAUGXSA-N
• XLogP: 6.98
• TPSA: 130.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	6.98
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598110) is ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3c(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc4ccccc34)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YZXFJEAETYREDI-IMMOAUGXSA-N. The full InChI is InChI=1S/C39H35N3O7S/c1-5-9-31-34(38(45)48-6-2)35(26-14-12-24(13-15-26)23(3)4)41-36(43)33(50-39(41)40-31)22-30-29-11-8-7-10-25(29)18-21-32(30)49-37(44)27-16-19-28(20-17-27)42(46)47/h7-8,10-23,35H,5-6,9H2,1-4H3/b33-22-/t35-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 689.79 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).