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

C30H25N3O7S — CID 124545324

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

methyl (2Z,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124545324) has the molecular formula C30H25N3O7S and a molecular weight of 571.61 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124545324
• Molecular Formula: C30H25N3O7S
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.14
• IUPAC Name: methyl (2Z,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C30H25N3O7S/c1-18-26(29(35)39-3)27(21-7-5-4-6-8-21)32-28(34)25(41-30(32)31-18)16-20-11-14-23(24(15-20)38-2)40-17-19-9-12-22(13-10-19)33(36)37/h4-16,27H,17H2,1-3H3/b25-16-/t27-/m0/s1
• InChIKey: QTZLJRIOVIJYRB-BIWBSIMWSA-N
• XLogP: 3.90
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	3.90
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 methyl (2Z,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124545324) is methyl (2Z,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is QTZLJRIOVIJYRB-BIWBSIMWSA-N. The full InChI is InChI=1S/C30H25N3O7S/c1-18-26(29(35)39-3)27(21-7-5-4-6-8-21)32-28(34)25(41-30(32)31-18)16-20-11-14-23(24(15-20)38-2)40-17-19-9-12-22(13-10-19)33(36)37/h4-16,27H,17H2,1-3H3/b25-16-/t27-/m0/s1.

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

methyl (2Z,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 571.61 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124545324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).