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

C35H30N2O6S — CID 129444000

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

ethyl (5S)-2-[(2,5-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444000) has the molecular formula C35H30N2O6S and a molecular weight of 606.70 g/mol. Its IUPAC name is ethyl (5S)-2-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444000
• Molecular Formula: C35H30N2O6S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.18
• IUPAC Name: ethyl (5S)-2-[(2,5-dimethoxyphenyl)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(=Cc3cc(OC)ccc3OC)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C35H30N2O6S/c1-5-43-34(39)30-31(22-12-7-6-8-13-22)36-35-37(32(30)29-25-14-10-9-11-21(25)15-17-27(29)42-4)33(38)28(44-35)20-23-19-24(40-2)16-18-26(23)41-3/h6-20,32H,5H2,1-4H3/t32-/m0/s1
• InChIKey: QSUZZCOEZDZYDJ-YTTGMZPUSA-N
• XLogP: 5.11
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444000) is ethyl (5S)-2-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)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(=Cc3cc(OC)ccc3OC)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is QSUZZCOEZDZYDJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H30N2O6S/c1-5-43-34(39)30-31(22-12-7-6-8-13-22)36-35-37(32(30)29-25-14-10-9-11-21(25)15-17-27(29)42-4)33(38)28(44-35)20-23-19-24(40-2)16-18-26(23)41-3/h6-20,32H,5H2,1-4H3/t32-/m0/s1.

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

ethyl (5S)-2-[(2,5-dimethoxyphenyl)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 606.70 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[(2,5-dimethoxyphenyl)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 129444000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).