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

C37H37ClN2O9S — CID 126037889

About ethyl (2E,5R)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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 126037889) has the molecular formula C37H37ClN2O9S and a molecular weight of 721.23 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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: 126037889
• Molecular Formula: C37H37ClN2O9S
• Molecular Weight: 721.23 g/mol
• Exact Mass: 720.19
• IUPAC Name: ethyl (2E,5R)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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/c3ccc(OCc4cccc(Cl)c4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C37H37ClN2O9S/c1-6-45-29-17-23(12-14-27(29)48-20-24-10-9-11-26(38)16-24)18-31-35(42)40-34(33(36(43)47-8-3)22(4)39-37(40)50-31)25-13-15-28(30(19-25)46-7-2)49-21-32(41)44-5/h9-19,34H,6-8,20-21H2,1-5H3/b31-18+/t34-/m1/s1
• InChIKey: GTEWEDTUMXNEKT-LHBBPENESA-N
• XLogP: 5.38
• TPSA: 123.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.23
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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 126037889) is ethyl (2E,5R)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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/c3ccc(OCc4cccc(Cl)c4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2E,5R)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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 GTEWEDTUMXNEKT-LHBBPENESA-N. The full InChI is InChI=1S/C37H37ClN2O9S/c1-6-45-29-17-23(12-14-27(29)48-20-24-10-9-11-26(38)16-24)18-31-35(42)40-34(33(36(43)47-8-3)22(4)39-37(40)50-31)25-13-15-28(30(19-25)46-7-2)49-21-32(41)44-5/h9-19,34H,6-8,20-21H2,1-5H3/b31-18+/t34-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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 721.23 g/mol, XLogP of 5.38, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]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 126037889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).