2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H23N3O9S — CID 3510102

About 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3510102) has the molecular formula C29H23N3O9S and a molecular weight of 589.58 g/mol. Its IUPAC name is 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3510102
• Molecular Formula: C29H23N3O9S
• Molecular Weight: 589.58 g/mol
• Exact Mass: 589.12
• IUPAC Name: 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C1c1ccc(OC(=O)c2ccco2)cc1
• InChI: InChI=1S/C29H23N3O9S/c1-17-24(28(35)40-15-14-38-2)25(19-7-11-21(12-8-19)41-27(34)22-4-3-13-39-22)31-26(33)23(42-29(31)30-17)16-18-5-9-20(10-6-18)32(36)37/h3-13,16,25H,14-15H2,1-2H3
• InChIKey: JJHODRHYZNZABE-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 152.47 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3510102) is 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C1c1ccc(OC(=O)c2ccco2)cc1.

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

The InChIKey is JJHODRHYZNZABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O9S/c1-17-24(28(35)40-15-14-38-2)25(19-7-11-21(12-8-19)41-27(34)22-4-3-13-39-22)31-26(33)23(42-29(31)30-17)16-18-5-9-20(10-6-18)32(36)37/h3-13,16,25H,14-15H2,1-2H3.

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

2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.58 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3510102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).