ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N2O4S2 — CID 129441936

About ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441936) has the molecular formula C31H30N2O4S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441936
• Molecular Formula: C31H30N2O4S2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.16
• IUPAC Name: ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc23)n2c(sc(=Cc3ccc(SC)cc3)c2=O)=N1
• InChI: InChI=1S/C31H30N2O4S2/c1-5-9-23-27(30(35)37-6-2)28(26-22-11-8-7-10-20(22)14-17-24(26)36-3)33-29(34)25(39-31(33)32-23)18-19-12-15-21(38-4)16-13-19/h7-8,10-18,28H,5-6,9H2,1-4H3/t28-/m0/s1
• InChIKey: CRQQENHVHDFEQP-NDEPHWFRSA-N
• XLogP: 5.46
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441936) is ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc23)n2c(sc(=Cc3ccc(SC)cc3)c2=O)=N1.

What is the InChIKey of ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CRQQENHVHDFEQP-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30N2O4S2/c1-5-9-23-27(30(35)37-6-2)28(26-22-11-8-7-10-20(22)14-17-24(26)36-3)33-29(34)25(39-31(33)32-23)18-19-12-15-21(38-4)16-13-19/h7-8,10-18,28H,5-6,9H2,1-4H3/t28-/m0/s1.

What are the key properties of ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 558.73 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).