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

C23H14Cl3F3N2O3S — CID 124530963

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124530963) has the molecular formula C23H14Cl3F3N2O3S and a molecular weight of 561.80 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124530963
• Molecular Formula: C23H14Cl3F3N2O3S
• Molecular Weight: 561.80 g/mol
• Exact Mass: 559.97
• IUPAC Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(Cl)c3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H14Cl3F3N2O3S/c1-2-34-21(33)16-18(11-6-8-13(24)9-7-11)31-20(32)15(10-12-4-3-5-14(25)17(12)26)35-22(31)30-19(16)23(27,28)29/h3-10,18H,2H2,1H3/b15-10-/t18-/m0/s1
• InChIKey: IPKVGKYGPIVAST-BXBOZWQASA-N
• XLogP: 5.30
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.80
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124530963) is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(Cl)c3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is IPKVGKYGPIVAST-BXBOZWQASA-N. The full InChI is InChI=1S/C23H14Cl3F3N2O3S/c1-2-34-21(33)16-18(11-6-8-13(24)9-7-11)31-20(32)15(10-12-4-3-5-14(25)17(12)26)35-22(31)30-19(16)23(27,28)29/h3-10,18H,2H2,1H3/b15-10-/t18-/m0/s1.

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 561.80 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124530963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).