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

C27H20F2N2O5S — CID 4607751

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

methyl 2-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4607751) has the molecular formula C27H20F2N2O5S and a molecular weight of 522.53 g/mol. Its IUPAC name is methyl 2-[[5-[(2,4-difluorophenoxy)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-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4607751
• Molecular Formula: C27H20F2N2O5S
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.11
• IUPAC Name: methyl 2-[[5-[(2,4-difluorophenoxy)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(F)cc4F)o3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C27H20F2N2O5S/c1-15-23(26(33)34-2)24(16-6-4-3-5-7-16)31-25(32)22(37-27(31)30-15)13-18-9-10-19(36-18)14-35-21-11-8-17(28)12-20(21)29/h3-13,24H,14H2,1-2H3
• InChIKey: IBPLJAHIHZQWFU-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(2,4-difluorophenoxy)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-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4607751) is methyl 2-[[5-[(2,4-difluorophenoxy)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-[(2,4-difluorophenoxy)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-[(2,4-difluorophenoxy)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(F)cc4F)o3)c(=O)n2C1c1ccccc1.

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

The InChIKey is IBPLJAHIHZQWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O5S/c1-15-23(26(33)34-2)24(16-6-4-3-5-7-16)31-25(32)22(37-27(31)30-15)13-18-9-10-19(36-18)14-35-21-11-8-17(28)12-20(21)29/h3-13,24H,14H2,1-2H3.

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

methyl 2-[[5-[(2,4-difluorophenoxy)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 522.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[(2,4-difluorophenoxy)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 4607751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).