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

C34H22BrCl2F3N2O4S — CID 124598599

IUPACethyl (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
SMILESCCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OCc3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C34H22BrCl2F3N2O4S/c1-2-45-32(44)27-28(19-10-12-22(36)13-11-19)42-31(43)26(47-33(42)41-30(27)34(38,39)40)15-21-14-23(37)16-25(35)29(21)46-17-20-8-5-7-18-6-3-4-9-24(18)20/h3-16,28H,2,17H2,1H3/b26-15-/t28-/m0/s1
InChIKeyDWKIJCRZNNBNME-ZJTZAHLKSA-N
MW762.43 g/mol
LogP8.14
Rot. Bonds7

About 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

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 (PubChem CID 124598599) has the molecular formula C34H22BrCl2F3N2O4S and a molecular weight of 762.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124598599
Molecular FormulaC34H22BrCl2F3N2O4S
Molecular Weight762.43 g/mol
Exact Mass759.98
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OCc3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C34H22BrCl2F3N2O4S/c1-2-45-32(44)27-28(19-10-12-22(36)13-11-19)42-31(43)26(47-33(42)41-30(27)34(38,39)40)15-21-14-23(37)16-25(35)29(21)46-17-20-8-5-7-18-6-3-4-9-24(18)20/h3-16,28H,2,17H2,1H3/b26-15-/t28-/m0/s1
InChIKeyDWKIJCRZNNBNME-ZJTZAHLKSA-N
XLogP8.14
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.43
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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,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
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,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 (2Z,5S)-2-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598575
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)-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,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
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-[[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,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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OCc3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is DWKIJCRZNNBNME-ZJTZAHLKSA-N. The full InChI is InChI=1S/C34H22BrCl2F3N2O4S/c1-2-45-32(44)27-28(19-10-12-22(36)13-11-19)42-31(43)26(47-33(42)41-30(27)34(38,39)40)15-21-14-23(37)16-25(35)29(21)46-17-20-8-5-7-18-6-3-4-9-24(18)20/h3-16,28H,2,17H2,1H3/b26-15-/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 762.43 g/mol, XLogP of 8.14, 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-[[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 is sourced from PubChem (CID 124598599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).