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

C28H30N2O5S2 — CID 98071106

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

ethyl (2Z,5R)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98071106) has the molecular formula C28H30N2O5S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98071106
• Molecular Formula: C28H30N2O5S2
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.16
• IUPAC Name: ethyl (2Z,5R)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1
• InChI: InChI=1S/C28H30N2O5S2/c1-6-33-21-14-11-19(16-22(21)34-7-2)25-24(27(32)35-8-3)17(4)29-28-30(25)26(31)23(37-28)15-18-9-12-20(36-5)13-10-18/h9-16,25H,6-8H2,1-5H3/b23-15-/t25-/m1/s1
• InChIKey: XPZVFTGXAPCAKD-LWUPDDLQSA-N
• XLogP: 4.32
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98071106) is ethyl (2Z,5R)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1.

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

The InChIKey is XPZVFTGXAPCAKD-LWUPDDLQSA-N. The full InChI is InChI=1S/C28H30N2O5S2/c1-6-33-21-14-11-19(16-22(21)34-7-2)25-24(27(32)35-8-3)17(4)29-28-30(25)26(31)23(37-28)15-18-9-12-20(36-5)13-10-18/h9-16,25H,6-8H2,1-5H3/b23-15-/t25-/m1/s1.

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

ethyl (2Z,5R)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98071106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).