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

C33H31N3O8S — CID 124556922

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

ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124556922) has the molecular formula C33H31N3O8S and a molecular weight of 629.69 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124556922
• Molecular Formula: C33H31N3O8S
• Molecular Weight: 629.69 g/mol
• Exact Mass: 629.18
• IUPAC Name: ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C33H31N3O8S/c1-5-42-27-18-23(11-16-26(27)41-4)30-29(32(38)43-6-2)20(3)34-33-35(30)31(37)28(45-33)17-21-9-14-25(15-10-21)44-19-22-7-12-24(13-8-22)36(39)40/h7-18,30H,5-6,19H2,1-4H3/b28-17-/t30-/m0/s1
• InChIKey: JMWANEYOTWAWRR-SJXDCSIJSA-N
• XLogP: 4.69
• TPSA: 131.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.69
LogP ≤ 5	4.69
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-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124556922) is ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1.

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

The InChIKey is JMWANEYOTWAWRR-SJXDCSIJSA-N. The full InChI is InChI=1S/C33H31N3O8S/c1-5-42-27-18-23(11-16-26(27)41-4)30-29(32(38)43-6-2)20(3)34-33-35(30)31(37)28(45-33)17-21-9-14-25(15-10-21)44-19-22-7-12-24(13-8-22)36(39)40/h7-18,30H,5-6,19H2,1-4H3/b28-17-/t30-/m0/s1.

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

ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 629.69 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124556922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).