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

C31H27ClN2O5S — CID 129441757

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

ethyl (5R)-2-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441757) has the molecular formula C31H27ClN2O5S and a molecular weight of 575.09 g/mol. Its IUPAC name is ethyl (5R)-2-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-2-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441757
• Molecular Formula: C31H27ClN2O5S
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.13
• IUPAC Name: ethyl (5R)-2-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OCc4ccc(Cl)cc4)c3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C31H27ClN2O5S/c1-4-38-30(36)27-19(2)33-31-34(28(27)22-8-6-5-7-9-22)29(35)26(40-31)17-21-12-15-24(37-3)25(16-21)39-18-20-10-13-23(32)14-11-20/h5-17,28H,4,18H2,1-3H3/t28-/m1/s1
• InChIKey: BLZVVBYHLFCBBR-MUUNZHRXSA-N
• XLogP: 5.04
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-2-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441757) is ethyl (5R)-2-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-2-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OCc4ccc(Cl)cc4)c3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is BLZVVBYHLFCBBR-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H27ClN2O5S/c1-4-38-30(36)27-19(2)33-31-34(28(27)22-8-6-5-7-9-22)29(35)26(40-31)17-21-12-15-24(37-3)25(16-21)39-18-20-10-13-23(32)14-11-20/h5-17,28H,4,18H2,1-3H3/t28-/m1/s1.

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

ethyl (5R)-2-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.09 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-2-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).