methyl 2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H20ClN3O7S — CID 3541127

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

methyl 2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3541127) has the molecular formula C27H20ClN3O7S and a molecular weight of 565.99 g/mol. Its IUPAC name is methyl 2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3541127
• Molecular Formula: C27H20ClN3O7S
• Molecular Weight: 565.99 g/mol
• Exact Mass: 565.07
• IUPAC Name: methyl 2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3ccc(COc4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C27H20ClN3O7S/c1-15-23(26(33)36-2)24(16-6-4-3-5-7-16)30-25(32)22(39-27(30)29-15)13-18-9-10-19(38-18)14-37-21-11-8-17(28)12-20(21)31(34)35/h3-13,24H,14H2,1-2H3
• InChIKey: IRHPQUDXOPUWSS-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 126.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.99
LogP ≤ 5	4.14
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 methyl 2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3541127) is methyl 2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(COc4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2C1c1ccccc1.

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

The InChIKey is IRHPQUDXOPUWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O7S/c1-15-23(26(33)36-2)24(16-6-4-3-5-7-16)30-25(32)22(39-27(30)29-15)13-18-9-10-19(38-18)14-37-21-11-8-17(28)12-20(21)31(34)35/h3-13,24H,14H2,1-2H3.

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

methyl 2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 565.99 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3541127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).