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

C28H24N2O3S2 — CID 126047559

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

methyl (2Z,5R)-7-ethyl-2-[(4-methylsulfanylnaphthalen-1-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126047559) has the molecular formula C28H24N2O3S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is methyl (2Z,5R)-7-ethyl-2-[(4-methylsulfanylnaphthalen-1-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-7-ethyl-2-[(4-methylsulfanylnaphthalen-1-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126047559
• Molecular Formula: C28H24N2O3S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.12
• IUPAC Name: methyl (2Z,5R)-7-ethyl-2-[(4-methylsulfanylnaphthalen-1-yl)methylidene]-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(SC)c4ccccc34)c2=O)=N1
• InChI: InChI=1S/C28H24N2O3S2/c1-4-21-24(27(32)33-2)25(17-10-6-5-7-11-17)30-26(31)23(35-28(30)29-21)16-18-14-15-22(34-3)20-13-9-8-12-19(18)20/h5-16,25H,4H2,1-3H3/b23-16-/t25-/m1/s1
• InChIKey: ZGSVODCMHPBMBW-QKSFETHESA-N
• XLogP: 4.67
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5R)-7-ethyl-2-[(4-methylsulfanylnaphthalen-1-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126047559) is methyl (2Z,5R)-7-ethyl-2-[(4-methylsulfanylnaphthalen-1-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5R)-7-ethyl-2-[(4-methylsulfanylnaphthalen-1-yl)methylidene]-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(SC)c4ccccc34)c2=O)=N1.

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

The InChIKey is ZGSVODCMHPBMBW-QKSFETHESA-N. The full InChI is InChI=1S/C28H24N2O3S2/c1-4-21-24(27(32)33-2)25(17-10-6-5-7-11-17)30-26(31)23(35-28(30)29-21)16-18-14-15-22(34-3)20-13-9-8-12-19(18)20/h5-16,25H,4H2,1-3H3/b23-16-/t25-/m1/s1.

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

methyl (2Z,5R)-7-ethyl-2-[(4-methylsulfanylnaphthalen-1-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 500.65 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-7-ethyl-2-[(4-methylsulfanylnaphthalen-1-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126047559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).