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

C24H16BrCl2F3N2O4S — CID 124598571

IUPACethyl (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
SMILESCCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H16BrCl2F3N2O4S/c1-3-36-22(34)17-18(11-4-6-13(26)7-5-11)32-21(33)16(37-23(32)31-20(17)24(28,29)30)9-12-8-14(27)10-15(25)19(12)35-2/h4-10,18H,3H2,1-2H3/b16-9-/t18-/m0/s1
InChIKeyNZPCTCRVEKUNRP-VUZIPCMWSA-N
MW636.27 g/mol
LogP5.42
Rot. Bonds5

About 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

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 (PubChem CID 124598571) has the molecular formula C24H16BrCl2F3N2O4S and a molecular weight of 636.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124598571
Molecular FormulaC24H16BrCl2F3N2O4S
Molecular Weight636.27 g/mol
Exact Mass633.93
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H16BrCl2F3N2O4S/c1-3-36-22(34)17-18(11-4-6-13(26)7-5-11)32-21(33)16(37-23(32)31-20(17)24(28,29)30)9-12-8-14(27)10-15(25)19(12)35-2/h4-10,18H,3H2,1-2H3/b16-9-/t18-/m0/s1
InChIKeyNZPCTCRVEKUNRP-VUZIPCMWSA-N
XLogP5.42
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.27
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(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-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-[[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-[[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,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)-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)-2-[(5-chloro-3-iodo-2-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598626
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
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)-2-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599498

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is NZPCTCRVEKUNRP-VUZIPCMWSA-N. The full InChI is InChI=1S/C24H16BrCl2F3N2O4S/c1-3-36-22(34)17-18(11-4-6-13(26)7-5-11)32-21(33)16(37-23(32)31-20(17)24(28,29)30)9-12-8-14(27)10-15(25)19(12)35-2/h4-10,18H,3H2,1-2H3/b16-9-/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 636.27 g/mol, XLogP of 5.42, 5 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-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).