ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H33N3O7S — CID 126211014

About ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126211014) has the molecular formula C35H33N3O7S and a molecular weight of 639.73 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126211014
• Molecular Formula: C35H33N3O7S
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.20
• IUPAC Name: ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OCC(=O)Nc4ccc(C)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C35H33N3O7S/c1-5-43-27-17-13-24(14-18-27)31-30(34(42)44-6-2)22(4)36-35-38(31)32(40)28(46-35)19-23-9-11-25(12-10-23)33(41)45-20-29(39)37-26-15-7-21(3)8-16-26/h7-19,31H,5-6,20H2,1-4H3,(H,37,39)/b28-19+/t31-/m1/s1
• InChIKey: JOXLGLMPPCGEQN-URFJJRPFSA-N
• XLogP: 4.30
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126211014) is ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OCC(=O)Nc4ccc(C)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1.

What is the InChIKey of ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JOXLGLMPPCGEQN-URFJJRPFSA-N. The full InChI is InChI=1S/C35H33N3O7S/c1-5-43-27-17-13-24(14-18-27)31-30(34(42)44-6-2)22(4)36-35-38(31)32(40)28(46-35)19-23-9-11-25(12-10-23)33(41)45-20-29(39)37-26-15-7-21(3)8-16-26/h7-19,31H,5-6,20H2,1-4H3,(H,37,39)/b28-19+/t31-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.73 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]carbonylphenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126211014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).