ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H27ClFN3O5S — CID 99652417

About ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99652417) has the molecular formula C35H27ClFN3O5S and a molecular weight of 656.14 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99652417
• Molecular Formula: C35H27ClFN3O5S
• Molecular Weight: 656.14 g/mol
• Exact Mass: 655.13
• IUPAC Name: ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H27ClFN3O5S/c1-4-43-34(42)30-31(21-8-6-5-7-9-21)38-35-40(32(30)22-10-13-27-28(15-22)45-18-44-27)33(41)29(46-35)16-23-14-19(2)39(20(23)3)24-11-12-26(37)25(36)17-24/h5-17,32H,4,18H2,1-3H3/b29-16+/t32-/m1/s1
• InChIKey: RBWRGOJXHIKQHH-UOVKPGFYSA-N
• XLogP: 5.86
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.14
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99652417) is ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RBWRGOJXHIKQHH-UOVKPGFYSA-N. The full InChI is InChI=1S/C35H27ClFN3O5S/c1-4-43-34(42)30-31(21-8-6-5-7-9-21)38-35-40(32(30)22-10-13-27-28(15-22)45-18-44-27)33(41)29(46-35)16-23-14-19(2)39(20(23)3)24-11-12-26(37)25(36)17-24/h5-17,32H,4,18H2,1-3H3/b29-16+/t32-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 656.14 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99652417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).