(5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C34H28N2O4S — CID 129444977

About (5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 129444977) has the molecular formula C34H28N2O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is (5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 129444977
• Molecular Formula: C34H28N2O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.18
• IUPAC Name: (5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(OCc5cccc6ccccc56)cc4)c(=O)n32)cc1
• InChI: InChI=1S/C34H28N2O4S/c1-21-31(22(2)37)32(25-13-17-27(39-3)18-14-25)36-33(38)30(41-34(36)35-21)19-23-11-15-28(16-12-23)40-20-26-9-6-8-24-7-4-5-10-29(24)26/h4-19,32H,20H2,1-3H3/t32-/m0/s1
• InChIKey: XJOXRCLSMMZEPL-YTTGMZPUSA-N
• XLogP: 5.57
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of (5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 129444977) is (5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for (5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for (5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(OCc5cccc6ccccc56)cc4)c(=O)n32)cc1.

What is the InChIKey of (5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is XJOXRCLSMMZEPL-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H28N2O4S/c1-21-31(22(2)37)32(25-13-17-27(39-3)18-14-25)36-33(38)30(41-34(36)35-21)19-23-11-15-28(16-12-23)40-20-26-9-6-8-24-7-4-5-10-29(24)26/h4-19,32H,20H2,1-3H3/t32-/m0/s1.

What are the key properties of (5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

(5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 560.68 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 129444977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).