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

C30H31N3O11S — CID 126035877

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

ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126035877) has the molecular formula C30H31N3O11S and a molecular weight of 641.66 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126035877
• Molecular Formula: C30H31N3O11S
• Molecular Weight: 641.66 g/mol
• Exact Mass: 641.17
• IUPAC Name: ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C30H31N3O11S/c1-7-42-23-11-17(9-10-20(23)44-15-25(34)41-6)27-26(29(36)43-8-2)16(3)31-30-32(27)28(35)24(45-30)13-18-12-21(39-4)22(40-5)14-19(18)33(37)38/h9-14,27H,7-8,15H2,1-6H3/b24-13-/t27-/m1/s1
• InChIKey: AYUWKQNJTYDPIJ-GGARDQMFSA-N
• XLogP: 2.67
• TPSA: 167.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126035877) is ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

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

The InChIKey is AYUWKQNJTYDPIJ-GGARDQMFSA-N. The full InChI is InChI=1S/C30H31N3O11S/c1-7-42-23-11-17(9-10-20(23)44-15-25(34)41-6)27-26(29(36)43-8-2)16(3)31-30-32(27)28(35)24(45-30)13-18-12-21(39-4)22(40-5)14-19(18)33(37)38/h9-14,27H,7-8,15H2,1-6H3/b24-13-/t27-/m1/s1.

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

ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 641.66 g/mol, XLogP of 2.67, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126035877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).