ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H19Cl2F3N2O4S — CID 124530884

About ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124530884) has the molecular formula C26H19Cl2F3N2O4S and a molecular weight of 583.42 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124530884
• Molecular Formula: C26H19Cl2F3N2O4S
• Molecular Weight: 583.42 g/mol
• Exact Mass: 582.04
• IUPAC Name: ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2
• InChI: InChI=1S/C26H19Cl2F3N2O4S/c1-3-11-37-18-10-9-17(28)12-15(18)13-19-23(34)33-21(14-5-7-16(27)8-6-14)20(24(35)36-4-2)22(26(29,30)31)32-25(33)38-19/h3,5-10,12-13,21H,1,4,11H2,2H3/b19-13-/t21-/m1/s1
• InChIKey: QOIJNRHJEDWAFF-CNSVBDKNSA-N
• XLogP: 5.21
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.42
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124530884) is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2.

What is the InChIKey of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QOIJNRHJEDWAFF-CNSVBDKNSA-N. The full InChI is InChI=1S/C26H19Cl2F3N2O4S/c1-3-11-37-18-10-9-17(28)12-15(18)13-19-23(34)33-21(14-5-7-16(27)8-6-14)20(24(35)36-4-2)22(26(29,30)31)32-25(33)38-19/h3,5-10,12-13,21H,1,4,11H2,2H3/b19-13-/t21-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 583.42 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124530884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).