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

C30H21BrClF3N2O4S — CID 124599599

IUPACethyl (2Z,5R)-2-[[4-[(4-bromophenyl)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\c3ccc(OCc4ccc(Br)cc4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H21BrClF3N2O4S/c1-2-40-28(39)24-25(19-7-11-21(32)12-8-19)37-27(38)23(42-29(37)36-26(24)30(33,34)35)15-17-5-13-22(14-6-17)41-16-18-3-9-20(31)10-4-18/h3-15,25H,2,16H2,1H3/b23-15-/t25-/m1/s1
InChIKeyHXSAQHAQQOYNCW-LWUPDDLQSA-N
MW677.93 g/mol
LogP6.34
Rot. Bonds7

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

ethyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599599) has the molecular formula C30H21BrClF3N2O4S and a molecular weight of 677.93 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-[(4-bromophenyl)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,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124599599
Molecular FormulaC30H21BrClF3N2O4S
Molecular Weight677.93 g/mol
Exact Mass676.00
IUPAC Nameethyl (2Z,5R)-2-[[4-[(4-bromophenyl)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\c3ccc(OCc4ccc(Br)cc4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H21BrClF3N2O4S/c1-2-40-28(39)24-25(19-7-11-21(32)12-8-19)37-27(38)23(42-29(37)36-26(24)30(33,34)35)15-17-5-13-22(14-6-17)41-16-18-3-9-20(31)10-4-18/h3-15,25H,2,16H2,1H3/b23-15-/t25-/m1/s1
InChIKeyHXSAQHAQQOYNCW-LWUPDDLQSA-N
XLogP6.34
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.93
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2Z,5R)-2-[[4-[(4-bromophenyl)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,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 (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129420669
ethyl (2E)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 75409308
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,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-[[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,5R)-2-[[3-bromo-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599646
ethyl (2Z,5R)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599458
ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256752
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599604
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,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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[4-[(4-bromophenyl)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,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599599) is ethyl (2Z,5R)-2-[[4-[(4-bromophenyl)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,5R)-2-[[4-[(4-bromophenyl)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,5R)-2-[[4-[(4-bromophenyl)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\c3ccc(OCc4ccc(Br)cc4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HXSAQHAQQOYNCW-LWUPDDLQSA-N. The full InChI is InChI=1S/C30H21BrClF3N2O4S/c1-2-40-28(39)24-25(19-7-11-21(32)12-8-19)37-27(38)23(42-29(37)36-26(24)30(33,34)35)15-17-5-13-22(14-6-17)41-16-18-3-9-20(31)10-4-18/h3-15,25H,2,16H2,1H3/b23-15-/t25-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[4-[(4-bromophenyl)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 677.93 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[4-[(4-bromophenyl)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 124599599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).