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

C38H33FN2O6S — CID 99658704

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

ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99658704) has the molecular formula C38H33FN2O6S and a molecular weight of 664.75 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99658704
• Molecular Formula: C38H33FN2O6S
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.20
• IUPAC Name: ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccc(F)cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C38H33FN2O6S/c1-4-45-31-21-25(17-20-30(31)47-23-24-15-18-27(39)19-16-24)22-32-36(42)41-35(28-13-9-10-14-29(28)44-3)33(37(43)46-5-2)34(40-38(41)48-32)26-11-7-6-8-12-26/h6-22,35H,4-5,23H2,1-3H3/b32-22-/t35-/m0/s1
• InChIKey: TXJMUHDMKKDTDD-FUZBLHKMSA-N
• XLogP: 6.06
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99658704) is ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccc(F)cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC.

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

The InChIKey is TXJMUHDMKKDTDD-FUZBLHKMSA-N. The full InChI is InChI=1S/C38H33FN2O6S/c1-4-45-31-21-25(17-20-30(31)47-23-24-15-18-27(39)19-16-24)22-32-36(42)41-35(28-13-9-10-14-29(28)44-3)33(37(43)46-5-2)34(40-38(41)48-32)26-11-7-6-8-12-26/h6-22,35H,4-5,23H2,1-3H3/b32-22-/t35-/m0/s1.

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

ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 664.75 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99658704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).