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

C35H35N3O7S — CID 126013542

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

ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126013542) has the molecular formula C35H35N3O7S and a molecular weight of 641.75 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126013542
• Molecular Formula: C35H35N3O7S
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.22
• IUPAC Name: ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-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)Nc4ccc(C)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C35H35N3O7S/c1-6-43-26-15-11-24(12-16-26)32-31(34(41)44-7-2)22(4)36-35-38(32)33(40)29(46-35)19-23-10-17-27(28(18-23)42-5)45-20-30(39)37-25-13-8-21(3)9-14-25/h8-19,32H,6-7,20H2,1-5H3,(H,37,39)/b29-19-/t32-/m1/s1
• InChIKey: LNCLFSHCJLBRGL-KMCFWPMWSA-N
• XLogP: 4.53
• TPSA: 117.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126013542) is ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-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)Nc4ccc(C)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1.

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

The InChIKey is LNCLFSHCJLBRGL-KMCFWPMWSA-N. The full InChI is InChI=1S/C35H35N3O7S/c1-6-43-26-15-11-24(12-16-26)32-31(34(41)44-7-2)22(4)36-35-38(32)33(40)29(46-35)19-23-10-17-27(28(18-23)42-5)45-20-30(39)37-25-13-8-21(3)9-14-25/h8-19,32H,6-7,20H2,1-5H3,(H,37,39)/b29-19-/t32-/m1/s1.

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

ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 641.75 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126013542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).