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

C26H18BrClF3N3O5S — CID 124599757

IUPACethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-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\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H18BrClF3N3O5S/c1-3-38-24(36)19-20(14-4-6-15(28)7-5-14)34-23(35)18(40-25(34)33-22(19)26(29,30)31)12-13-10-16(27)21(39-9-8-32)17(11-13)37-2/h4-7,10-12,20H,3,9H2,1-2H3/b18-12-/t20-/m1/s1
InChIKeyNTFGWULHGKCUTI-JKALPCAWSA-N
MW656.86 g/mol
LogP4.67
Rot. Bonds7

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

ethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599757) has the molecular formula C26H18BrClF3N3O5S and a molecular weight of 656.86 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124599757
Molecular FormulaC26H18BrClF3N3O5S
Molecular Weight656.86 g/mol
Exact Mass654.98
IUPAC Nameethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-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\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H18BrClF3N3O5S/c1-3-38-24(36)19-20(14-4-6-15(28)7-5-14)34-23(35)18(40-25(34)33-22(19)26(29,30)31)12-13-10-16(27)21(39-9-8-32)17(11-13)37-2/h4-7,10-12,20H,3,9H2,1-2H3/b18-12-/t20-/m1/s1
InChIKeyNTFGWULHGKCUTI-JKALPCAWSA-N
XLogP4.67
TPSA102.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.86
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598971
ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598793
ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598791
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3-(cyanomethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124530903
ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598570
ethyl (2Z,5S)-2-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598571
ethyl (2Z,5S)-2-[[3-bromo-5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598607
ethyl (2E)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50901991
ethyl (5S)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443565
ethyl (2Z,5S)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]-5-iodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598691
ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598862
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599757) is ethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-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\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NTFGWULHGKCUTI-JKALPCAWSA-N. The full InChI is InChI=1S/C26H18BrClF3N3O5S/c1-3-38-24(36)19-20(14-4-6-15(28)7-5-14)34-23(35)18(40-25(34)33-22(19)26(29,30)31)12-13-10-16(27)21(39-9-8-32)17(11-13)37-2/h4-7,10-12,20H,3,9H2,1-2H3/b18-12-/t20-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 656.86 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).