ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H27N3O7S — CID 3112430

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

ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3112430) has the molecular formula C31H27N3O7S and a molecular weight of 585.64 g/mol. Its IUPAC name is ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3112430
• Molecular Formula: C31H27N3O7S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.16
• IUPAC Name: ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C31H27N3O7S/c1-4-40-30(36)27-19(2)32-31-33(28(27)21-13-9-6-10-14-21)29(35)26(42-31)16-22-15-24(39-3)25(17-23(22)34(37)38)41-18-20-11-7-5-8-12-20/h5-17,28H,4,18H2,1-3H3
• InChIKey: OSHLNEWTTMWVPE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	4.29
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 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3112430) is ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])c(=O)n2C1c1ccccc1.

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

The InChIKey is OSHLNEWTTMWVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O7S/c1-4-40-30(36)27-19(2)32-31-33(28(27)21-13-9-6-10-14-21)29(35)26(42-31)16-22-15-24(39-3)25(17-23(22)34(37)38)41-18-20-11-7-5-8-12-20/h5-17,28H,4,18H2,1-3H3.

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

ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.64 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3112430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).