ethyl (2E,5S)-2-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H31N3O6S — CID 126013222

About ethyl (2E,5S)-2-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126013222) has the molecular formula C33H31N3O6S and a molecular weight of 597.69 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126013222
• Molecular Formula: C33H31N3O6S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.19
• IUPAC Name: ethyl (2E,5S)-2-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)Nc4ccccc4OC)cc3)c(=O)n2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C33H31N3O6S/c1-5-41-32(39)29-21(3)34-33-36(30(29)23-14-10-20(2)11-15-23)31(38)27(43-33)18-22-12-16-24(17-13-22)42-19-28(37)35-25-8-6-7-9-26(25)40-4/h6-18,30H,5,19H2,1-4H3,(H,35,37)/b27-18+/t30-/m0/s1
• InChIKey: JSMVMKUDZUPFDC-ZNRKBWGRSA-N
• XLogP: 4.13
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126013222) is ethyl (2E,5S)-2-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)Nc4ccccc4OC)cc3)c(=O)n2[C@H]1c1ccc(C)cc1.

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

The InChIKey is JSMVMKUDZUPFDC-ZNRKBWGRSA-N. The full InChI is InChI=1S/C33H31N3O6S/c1-5-41-32(39)29-21(3)34-33-36(30(29)23-14-10-20(2)11-15-23)31(38)27(43-33)18-22-12-16-24(17-13-22)42-19-28(37)35-25-8-6-7-9-26(25)40-4/h6-18,30H,5,19H2,1-4H3,(H,35,37)/b27-18+/t30-/m0/s1.

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

ethyl (2E,5S)-2-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 597.69 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126013222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).