(5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C36H31FN2O5S — CID 124715309

About (5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 124715309) has the molecular formula C36H31FN2O5S and a molecular weight of 622.72 g/mol. Its IUPAC name is (5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 124715309
• Molecular Formula: C36H31FN2O5S
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.19
• IUPAC Name: (5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: CCOc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C36H31FN2O5S/c1-5-43-30-18-24(12-16-28(30)44-20-23-10-14-26(37)15-11-23)19-31-35(41)39-34(32(22(3)40)21(2)38-36(39)45-31)33-27-9-7-6-8-25(27)13-17-29(33)42-4/h6-19,34H,5,20H2,1-4H3/t34-/m1/s1
• InChIKey: OLPLOTJNYBQZAK-UUWRZZSWSA-N
• XLogP: 6.10
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of (5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 124715309) is (5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for (5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for (5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is CCOc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1OCc1ccc(F)cc1.

What is the InChIKey of (5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is OLPLOTJNYBQZAK-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H31FN2O5S/c1-5-43-30-18-24(12-16-28(30)44-20-23-10-14-26(37)15-11-23)19-31-35(41)39-34(32(22(3)40)21(2)38-36(39)45-31)33-27-9-7-6-8-25(27)13-17-29(33)42-4/h6-19,34H,5,20H2,1-4H3/t34-/m1/s1.

What are the key properties of (5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

(5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 622.72 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-acetyl-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 124715309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).