ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H24ClFN2O4S — CID 4645416

About ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4645416) has the molecular formula C30H24ClFN2O4S and a molecular weight of 563.05 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4645416
• Molecular Formula: C30H24ClFN2O4S
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.11
• IUPAC Name: ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCc3cccc(Cl)c3)c(=O)n2C1c1ccc(F)cc1
• InChI: InChI=1S/C30H24ClFN2O4S/c1-3-37-29(36)26-18(2)33-30-34(27(26)20-11-13-23(32)14-12-20)28(35)25(39-30)16-21-8-4-5-10-24(21)38-17-19-7-6-9-22(31)15-19/h4-16,27H,3,17H2,1-2H3
• InChIKey: AVHUSDIIXLZIGX-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4645416) is ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCc3cccc(Cl)c3)c(=O)n2C1c1ccc(F)cc1.

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

The InChIKey is AVHUSDIIXLZIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN2O4S/c1-3-37-29(36)26-18(2)33-30-34(27(26)20-11-13-23(32)14-12-20)28(35)25(39-30)16-21-8-4-5-10-24(21)38-17-19-7-6-9-22(31)15-19/h4-16,27H,3,17H2,1-2H3.

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

ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 563.05 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4645416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).