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

C29H23N3O6S — CID 124553314

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

methyl (2Z,5R)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124553314) has the molecular formula C29H23N3O6S and a molecular weight of 541.59 g/mol. Its IUPAC name is methyl (2Z,5R)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124553314
• Molecular Formula: C29H23N3O6S
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.13
• IUPAC Name: methyl (2Z,5R)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-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)cc3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C29H23N3O6S/c1-18-25(28(34)37-2)26(21-6-4-3-5-7-21)31-27(33)24(39-29(31)30-18)16-19-10-14-23(15-11-19)38-17-20-8-12-22(13-9-20)32(35)36/h3-16,26H,17H2,1-2H3/b24-16-/t26-/m1/s1
• InChIKey: YKGLXCUJLQXYLJ-GTWFGUSFSA-N
• XLogP: 3.90
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl (2Z,5R)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124553314) is methyl (2Z,5R)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5R)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-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)cc3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is YKGLXCUJLQXYLJ-GTWFGUSFSA-N. The full InChI is InChI=1S/C29H23N3O6S/c1-18-25(28(34)37-2)26(21-6-4-3-5-7-21)31-27(33)24(39-29(31)30-18)16-19-10-14-23(15-11-19)38-17-20-8-12-22(13-9-20)32(35)36/h3-16,26H,17H2,1-2H3/b24-16-/t26-/m1/s1.

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

methyl (2Z,5R)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 541.59 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124553314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).