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

C39H32N2O5S — CID 129445197

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

ethyl (5S)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129445197) has the molecular formula C39H32N2O5S and a molecular weight of 640.76 g/mol. Its IUPAC name is ethyl (5S)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129445197
• Molecular Formula: C39H32N2O5S
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.20
• IUPAC Name: ethyl (5S)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(OCC)ccc4ccccc34)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C39H32N2O5S/c1-4-45-30-21-19-24-13-9-11-17-27(24)29(30)23-32-37(42)41-36(33-28-18-12-10-14-25(28)20-22-31(33)44-3)34(38(43)46-5-2)35(40-39(41)47-32)26-15-7-6-8-16-26/h6-23,36H,4-5H2,1-3H3/t36-/m0/s1
• InChIKey: YVBHZEBYMGQCHU-BHVANESWSA-N
• XLogP: 6.65
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129445197) is ethyl (5S)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(OCC)ccc4ccccc34)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is YVBHZEBYMGQCHU-BHVANESWSA-N. The full InChI is InChI=1S/C39H32N2O5S/c1-4-45-30-21-19-24-13-9-11-17-27(24)29(30)23-32-37(42)41-36(33-28-18-12-10-14-25(28)20-22-31(33)44-3)34(38(43)46-5-2)35(40-39(41)47-32)26-15-7-6-8-16-26/h6-23,36H,4-5H2,1-3H3/t36-/m0/s1.

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

ethyl (5S)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 640.76 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129445197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).