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

C28H29N3O8S — CID 126021181

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

2-methoxyethyl (2E,5R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126021181) has the molecular formula C28H29N3O8S and a molecular weight of 567.62 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126021181
• Molecular Formula: C28H29N3O8S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.17
• IUPAC Name: 2-methoxyethyl (2E,5R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n21
• InChI: InChI=1S/C28H29N3O8S/c1-5-12-38-21-9-7-6-8-19(21)25-24(27(33)39-14-13-36-3)17(2)29-28-30(25)26(32)23(40-28)16-18-10-11-22(37-4)20(15-18)31(34)35/h6-11,15-16,25H,5,12-14H2,1-4H3/b23-16+/t25-/m1/s1
• InChIKey: NDNIGFWNUHYZGZ-OWXSRONMSA-N
• XLogP: 3.13
• TPSA: 131.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methoxyethyl (2E,5R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (2E,5R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126021181) is 2-methoxyethyl (2E,5R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n21.

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

The InChIKey is NDNIGFWNUHYZGZ-OWXSRONMSA-N. The full InChI is InChI=1S/C28H29N3O8S/c1-5-12-38-21-9-7-6-8-19(21)25-24(27(33)39-14-13-36-3)17(2)29-28-30(25)26(32)23(40-28)16-18-10-11-22(37-4)20(15-18)31(34)35/h6-11,15-16,25H,5,12-14H2,1-4H3/b23-16+/t25-/m1/s1.

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

2-methoxyethyl (2E,5R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 567.62 g/mol, XLogP of 3.13, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126021181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).