ethyl (2E,5R)-2-[[1-[(4-ethoxycarbonylphenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C40H39N3O9S — CID 126047248

About ethyl (2E,5R)-2-[[1-[(4-ethoxycarbonylphenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[1-[(4-ethoxycarbonylphenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126047248) has the molecular formula C40H39N3O9S and a molecular weight of 737.83 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[1-[(4-ethoxycarbonylphenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[1-[(4-ethoxycarbonylphenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126047248
• Molecular Formula: C40H39N3O9S
• Molecular Weight: 737.83 g/mol
• Exact Mass: 737.24
• IUPAC Name: ethyl (2E,5R)-2-[[1-[(4-ethoxycarbonylphenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(C(=O)OCC)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C40H39N3O9S/c1-6-49-32-19-27(17-18-31(32)52-23-34(44)48-5)36-35(39(47)51-8-3)24(4)41-40-43(36)37(45)33(53-40)20-28-22-42(30-12-10-9-11-29(28)30)21-25-13-15-26(16-14-25)38(46)50-7-2/h9-20,22,36H,6-8,21,23H2,1-5H3/b33-20+/t36-/m1/s1
• InChIKey: IJALHOGPUYIVOF-UJOYXPLYSA-N
• XLogP: 4.93
• TPSA: 136.65 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.83
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[[1-[(4-ethoxycarbonylphenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126047248) is ethyl (2E,5R)-2-[[1-[(4-ethoxycarbonylphenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[1-[(4-ethoxycarbonylphenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(C(=O)OCC)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

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

The InChIKey is IJALHOGPUYIVOF-UJOYXPLYSA-N. The full InChI is InChI=1S/C40H39N3O9S/c1-6-49-32-19-27(17-18-31(32)52-23-34(44)48-5)36-35(39(47)51-8-3)24(4)41-40-43(36)37(45)33(53-40)20-28-22-42(30-12-10-9-11-29(28)30)21-25-13-15-26(16-14-25)38(46)50-7-2/h9-20,22,36H,6-8,21,23H2,1-5H3/b33-20+/t36-/m1/s1.

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

ethyl (2E,5R)-2-[[1-[(4-ethoxycarbonylphenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 737.83 g/mol, XLogP of 4.93, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[1-[(4-ethoxycarbonylphenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126047248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).