ethyl (2E,5R)-2-[[1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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

C41H39Cl2N3O8S — CID 126045969

About ethyl (2E,5R)-2-[[1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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 126045969) has the molecular formula C41H39Cl2N3O8S and a molecular weight of 804.75 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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: 126045969
• Molecular Formula: C41H39Cl2N3O8S
• Molecular Weight: 804.75 g/mol
• Exact Mass: 803.18
• IUPAC Name: ethyl (2E,5R)-2-[[1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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/c3cc(C)n(-c4ccc(OCc5ccc(Cl)c(Cl)c5)cc4)c3C)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C41H39Cl2N3O8S/c1-7-51-34-19-27(10-16-33(34)54-22-36(47)50-6)38-37(40(49)52-8-2)24(4)44-41-46(38)39(48)35(55-41)20-28-17-23(3)45(25(28)5)29-11-13-30(14-12-29)53-21-26-9-15-31(42)32(43)18-26/h9-20,38H,7-8,21-22H2,1-6H3/b35-20+/t38-/m1/s1
• InChIKey: GYLLEKOAMAIRFH-WUIQWSFBSA-N
• XLogP: 7.04
• TPSA: 119.58 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.75
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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 126045969) is ethyl (2E,5R)-2-[[1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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/c3cc(C)n(-c4ccc(OCc5ccc(Cl)c(Cl)c5)cc4)c3C)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2E,5R)-2-[[1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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 GYLLEKOAMAIRFH-WUIQWSFBSA-N. The full InChI is InChI=1S/C41H39Cl2N3O8S/c1-7-51-34-19-27(10-16-33(34)54-22-36(47)50-6)38-37(40(49)52-8-2)24(4)44-41-46(38)39(48)35(55-41)20-28-17-23(3)45(25(28)5)29-11-13-30(14-12-29)53-21-26-9-15-31(42)32(43)18-26/h9-20,38H,7-8,21-22H2,1-6H3/b35-20+/t38-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[[1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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 804.75 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-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 126045969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).