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

C31H23ClFN3O4S — CID 4305386

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

ethyl 2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4305386) has the molecular formula C31H23ClFN3O4S and a molecular weight of 588.06 g/mol. Its IUPAC name is ethyl 2-[[5-chloro-2-[(4-cyanophenyl)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-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4305386
• Molecular Formula: C31H23ClFN3O4S
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.11
• IUPAC Name: ethyl 2-[[5-chloro-2-[(4-cyanophenyl)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(=Cc3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2C1c1ccc(F)cc1
• InChI: InChI=1S/C31H23ClFN3O4S/c1-3-39-30(38)27-18(2)35-31-36(28(27)21-8-11-24(33)12-9-21)29(37)26(41-31)15-22-14-23(32)10-13-25(22)40-17-20-6-4-19(16-34)5-7-20/h4-15,28H,3,17H2,1-2H3
• InChIKey: ASNYXTAOSXDXMB-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 93.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-chloro-2-[(4-cyanophenyl)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-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4305386) is ethyl 2-[[5-chloro-2-[(4-cyanophenyl)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-[[5-chloro-2-[(4-cyanophenyl)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-[[5-chloro-2-[(4-cyanophenyl)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(=Cc3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2C1c1ccc(F)cc1.

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

The InChIKey is ASNYXTAOSXDXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClFN3O4S/c1-3-39-30(38)27-18(2)35-31-36(28(27)21-8-11-24(33)12-9-21)29(37)26(41-31)15-22-14-23(32)10-13-25(22)40-17-20-6-4-19(16-34)5-7-20/h4-15,28H,3,17H2,1-2H3.

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

ethyl 2-[[5-chloro-2-[(4-cyanophenyl)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 588.06 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-chloro-2-[(4-cyanophenyl)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 4305386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).