methyl (2Z,5S)-2-[(4-benzylsulfanylnaphthalen-1-yl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H28N2O3S2 — CID 126044946

About methyl (2Z,5S)-2-[(4-benzylsulfanylnaphthalen-1-yl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5S)-2-[(4-benzylsulfanylnaphthalen-1-yl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044946) has the molecular formula C34H28N2O3S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[(4-benzylsulfanylnaphthalen-1-yl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-2-[(4-benzylsulfanylnaphthalen-1-yl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126044946
• Molecular Formula: C34H28N2O3S2
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.15
• IUPAC Name: methyl (2Z,5S)-2-[(4-benzylsulfanylnaphthalen-1-yl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(SCc4ccccc4)c4ccccc34)c2=O)=N1
• InChI: InChI=1S/C34H28N2O3S2/c1-3-27-30(33(38)39-2)31(23-14-8-5-9-15-23)36-32(37)29(41-34(36)35-27)20-24-18-19-28(26-17-11-10-16-25(24)26)40-21-22-12-6-4-7-13-22/h4-20,31H,3,21H2,1-2H3/b29-20-/t31-/m0/s1
• InChIKey: VUVOVAWLSCBVAK-DEDRDRDXSA-N
• XLogP: 6.24
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5S)-2-[(4-benzylsulfanylnaphthalen-1-yl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044946) is methyl (2Z,5S)-2-[(4-benzylsulfanylnaphthalen-1-yl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5S)-2-[(4-benzylsulfanylnaphthalen-1-yl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(SCc4ccccc4)c4ccccc34)c2=O)=N1.

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

The InChIKey is VUVOVAWLSCBVAK-DEDRDRDXSA-N. The full InChI is InChI=1S/C34H28N2O3S2/c1-3-27-30(33(38)39-2)31(23-14-8-5-9-15-23)36-32(37)29(41-34(36)35-27)20-24-18-19-28(26-17-11-10-16-25(24)26)40-21-22-12-6-4-7-13-22/h4-20,31H,3,21H2,1-2H3/b29-20-/t31-/m0/s1.

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

methyl (2Z,5S)-2-[(4-benzylsulfanylnaphthalen-1-yl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 576.74 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[(4-benzylsulfanylnaphthalen-1-yl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).