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

C31H23ClF4N2O5S — CID 124599927

IUPACethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(OC)c3OCc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H23ClF4N2O5S/c1-3-42-29(40)24-25(18-9-11-20(32)12-10-18)38-28(39)23(44-30(38)37-27(24)31(34,35)36)15-19-5-4-6-22(41-2)26(19)43-16-17-7-13-21(33)14-8-17/h4-15,25H,3,16H2,1-2H3/b23-15-/t25-/m0/s1
InChIKeyXKMUXFFSHMHRDJ-GJFKPFFXSA-N
MW647.05 g/mol
LogP5.72
Rot. Bonds8

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599927) has the molecular formula C31H23ClF4N2O5S and a molecular weight of 647.05 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124599927
Molecular FormulaC31H23ClF4N2O5S
Molecular Weight647.05 g/mol
Exact Mass646.10
IUPAC Nameethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(OC)c3OCc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H23ClF4N2O5S/c1-3-42-29(40)24-25(18-9-11-20(32)12-10-18)38-28(39)23(44-30(38)37-27(24)31(34,35)36)15-19-5-4-6-22(41-2)26(19)43-16-17-7-13-21(33)14-8-17/h4-15,25H,3,16H2,1-2H3/b23-15-/t25-/m0/s1
InChIKeyXKMUXFFSHMHRDJ-GJFKPFFXSA-N
XLogP5.72
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.05
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-2-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599100
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598521
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599456
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599185
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124530905
ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126090223
ethyl (2Z,5R)-2-[[3-bromo-2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598596
ethyl (2Z,5R)-2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598486
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
ethyl (2Z,5S)-2-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598555
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599879
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dichloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598549

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]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-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599927) is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]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-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]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-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]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(OC)c3OCc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XKMUXFFSHMHRDJ-GJFKPFFXSA-N. The full InChI is InChI=1S/C31H23ClF4N2O5S/c1-3-42-29(40)24-25(18-9-11-20(32)12-10-18)38-28(39)23(44-30(38)37-27(24)31(34,35)36)15-19-5-4-6-22(41-2)26(19)43-16-17-7-13-21(33)14-8-17/h4-15,25H,3,16H2,1-2H3/b23-15-/t25-/m0/s1.
What are the key properties of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 647.05 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).