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

C29H22ClFN2O4S — CID 129444810

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

ethyl (5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444810) has the molecular formula C29H22ClFN2O4S and a molecular weight of 549.02 g/mol. Its IUPAC name is ethyl (5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444810
• Molecular Formula: C29H22ClFN2O4S
• Molecular Weight: 549.02 g/mol
• Exact Mass: 548.10
• IUPAC Name: ethyl (5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C29H22ClFN2O4S/c1-3-37-28(35)24-25(17-7-5-4-6-8-17)32-29-33(26(24)18-9-12-21(31)13-10-18)27(34)23(38-29)16-19-15-20(30)11-14-22(19)36-2/h4-16,26H,3H2,1-2H3/t26-/m0/s1
• InChIKey: WIZIGDBOFFKSBP-SANMLTNESA-N
• XLogP: 4.74
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.02
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444810) is ethyl (5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1ccc(F)cc1.

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

The InChIKey is WIZIGDBOFFKSBP-SANMLTNESA-N. The full InChI is InChI=1S/C29H22ClFN2O4S/c1-3-37-28(35)24-25(17-7-5-4-6-8-17)32-29-33(26(24)18-9-12-21(31)13-10-18)27(34)23(38-29)16-19-15-20(30)11-14-22(19)36-2/h4-16,26H,3H2,1-2H3/t26-/m0/s1.

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

ethyl (5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 549.02 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).