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

C30H20Cl2F4N2O4S — CID 124599404

IUPACethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]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(Cl)ccc3OCc3ccccc3F)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H20Cl2F4N2O4S/c1-2-41-28(40)24-25(16-7-9-19(31)10-8-16)38-27(39)23(43-29(38)37-26(24)30(34,35)36)14-18-13-20(32)11-12-22(18)42-15-17-5-3-4-6-21(17)33/h3-14,25H,2,15H2,1H3/b23-14-/t25-/m0/s1
InChIKeyLJPNIQPNCKGCHG-PNZYDNNZSA-N
MW651.47 g/mol
LogP6.37
Rot. Bonds7

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

ethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599404) has the molecular formula C30H20Cl2F4N2O4S and a molecular weight of 651.47 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124599404
Molecular FormulaC30H20Cl2F4N2O4S
Molecular Weight651.47 g/mol
Exact Mass650.05
IUPAC Nameethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]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(Cl)ccc3OCc3ccccc3F)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H20Cl2F4N2O4S/c1-2-41-28(40)24-25(16-7-9-19(31)10-8-16)38-27(39)23(43-29(38)37-26(24)30(34,35)36)14-18-13-20(32)11-12-22(18)42-15-17-5-3-4-6-21(17)33/h3-14,25H,2,15H2,1H3/b23-14-/t25-/m0/s1
InChIKeyLJPNIQPNCKGCHG-PNZYDNNZSA-N
XLogP6.37
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.47
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]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-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124530884
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)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598599
ethyl (2Z,5R)-2-[[3-bromo-5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598588
ethyl (2Z,5S)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598613
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,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599175
methyl (2E,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038306
ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40733649
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598527
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599404) is ethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]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,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]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(Cl)ccc3OCc3ccccc3F)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LJPNIQPNCKGCHG-PNZYDNNZSA-N. The full InChI is InChI=1S/C30H20Cl2F4N2O4S/c1-2-41-28(40)24-25(16-7-9-19(31)10-8-16)38-27(39)23(43-29(38)37-26(24)30(34,35)36)14-18-13-20(32)11-12-22(18)42-15-17-5-3-4-6-21(17)33/h3-14,25H,2,15H2,1H3/b23-14-/t25-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 651.47 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).