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

C30H28N2O6S — CID 1037775

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

(5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 1037775) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is (5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 1037775
• Molecular Formula: C30H28N2O6S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.17
• IUPAC Name: (5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: COc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)cc(OC)c1OC
• InChI: InChI=1S/C30H28N2O6S/c1-16-25(17(2)33)27(26-20-10-8-7-9-19(20)11-12-21(26)35-3)32-29(34)24(39-30(32)31-16)15-18-13-22(36-4)28(38-6)23(14-18)37-5/h7-15,27H,1-6H3/t27-/m1/s1
• InChIKey: ZXLQDMLMYHVUQG-HHHXNRCGSA-N
• XLogP: 4.01
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 1037775) is (5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

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

The canonical SMILES for (5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)cc(OC)c1OC.

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

The InChIKey is ZXLQDMLMYHVUQG-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-16-25(17(2)33)27(26-20-10-8-7-9-19(20)11-12-21(26)35-3)32-29(34)24(39-30(32)31-16)15-18-13-22(36-4)28(38-6)23(14-18)37-5/h7-15,27H,1-6H3/t27-/m1/s1.

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

(5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 544.63 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 1037775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).