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

C32H29N3O7S — CID 126341468

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

ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-5-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126341468) has the molecular formula C32H29N3O7S and a molecular weight of 599.67 g/mol. Its IUPAC name is ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-5-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-5-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126341468
• Molecular Formula: C32H29N3O7S
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.17
• IUPAC Name: ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-5-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(OCC)c(OCc4ccccc4)cc3[N+](=O)[O-])c2=O)=N[C@@H]1c1ccccc1
• InChI: InChI=1S/C32H29N3O7S/c1-4-40-25-16-23(24(35(38)39)18-26(25)42-19-21-12-8-6-9-13-21)17-27-30(36)34-20(3)28(31(37)41-5-2)29(33-32(34)43-27)22-14-10-7-11-15-22/h6-18,29H,4-5,19H2,1-3H3/b27-17-/t29-/m1/s1
• InChIKey: VKBDJWBDODUGIH-USDTVRPUSA-N
• XLogP: 4.79
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	4.79
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)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-5-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-5-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126341468) is ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-5-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-5-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(OCC)c(OCc4ccccc4)cc3[N+](=O)[O-])c2=O)=N[C@@H]1c1ccccc1.

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

The InChIKey is VKBDJWBDODUGIH-USDTVRPUSA-N. The full InChI is InChI=1S/C32H29N3O7S/c1-4-40-25-16-23(24(35(38)39)18-26(25)42-19-21-12-8-6-9-13-21)17-27-30(36)34-20(3)28(31(37)41-5-2)29(33-32(34)43-27)22-14-10-7-11-15-22/h6-18,29H,4-5,19H2,1-3H3/b27-17-/t29-/m1/s1.

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

ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-5-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 599.67 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-5-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126341468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).