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

C31H27N3O7S — CID 126338802

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

ethyl (2Z,7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126338802) has the molecular formula C31H27N3O7S and a molecular weight of 585.64 g/mol. Its IUPAC name is ethyl (2Z,7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126338802
• Molecular Formula: C31H27N3O7S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.16
• IUPAC Name: ethyl (2Z,7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3[N+](=O)[O-])c2=O)=N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C31H27N3O7S/c1-4-40-30(36)27-19(2)33-29(35)26(17-21-12-8-9-13-23(21)34(37)38)42-31(33)32-28(27)22-14-15-24(25(16-22)39-3)41-18-20-10-6-5-7-11-20/h5-17,28H,4,18H2,1-3H3/b26-17-/t28-/m1/s1
• InChIKey: LIOAMSKPUDLXRK-YNMQQHPQSA-N
• XLogP: 4.40
• 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	4.40
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 (2Z,7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126338802) is ethyl (2Z,7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3[N+](=O)[O-])c2=O)=N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1.

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

The InChIKey is LIOAMSKPUDLXRK-YNMQQHPQSA-N. The full InChI is InChI=1S/C31H27N3O7S/c1-4-40-30(36)27-19(2)33-29(35)26(17-21-12-8-9-13-23(21)34(37)38)42-31(33)32-28(27)22-14-15-24(25(16-22)39-3)41-18-20-10-6-5-7-11-20/h5-17,28H,4,18H2,1-3H3/b26-17-/t28-/m1/s1.

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

ethyl (2Z,7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.64 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126338802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).