ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H20BrFN2O3S — CID 3551934

IUPACethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Br)cc3)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C28H20BrFN2O3S/c1-2-35-27(34)23-24(18-6-4-3-5-7-18)31-28-32(25(23)19-10-14-21(30)15-11-19)26(33)22(36-28)16-17-8-12-20(29)13-9-17/h3-16,25H,2H2,1H3
InChIKeyLPZPQMCOYODYNO-UHFFFAOYSA-N
MW563.45 g/mol
LogP4.84
Rot. Bonds5

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

ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3551934) has the molecular formula C28H20BrFN2O3S and a molecular weight of 563.45 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3551934
Molecular FormulaC28H20BrFN2O3S
Molecular Weight563.45 g/mol
Exact Mass562.04
IUPAC Nameethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Br)cc3)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C28H20BrFN2O3S/c1-2-35-27(34)23-24(18-6-4-3-5-7-18)31-28-32(25(23)19-10-14-21(30)15-11-19)26(33)22(36-28)16-17-8-12-20(29)13-9-17/h3-16,25H,2H2,1H3
InChIKeyLPZPQMCOYODYNO-UHFFFAOYSA-N
XLogP4.84
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2Z,5R)-2-[(4-fluorophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126007799
ethyl (2Z)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207545
ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557220
ethyl (5S)-5-(4-fluorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444042
ethyl (5S)-2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442466
ethyl (2E,5R)-2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 26012759
ethyl (2Z,5S)-2-[(4-methylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557441
ethyl (5S)-2-[(3-ethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442832
ethyl (2Z)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207547
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98094019
ethyl (2Z,5S)-2-benzylidene-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2246708
ethyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40624042

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3551934) is ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(Br)cc3)c(=O)n2C1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LPZPQMCOYODYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrFN2O3S/c1-2-35-27(34)23-24(18-6-4-3-5-7-18)31-28-32(25(23)19-10-14-21(30)15-11-19)26(33)22(36-28)16-17-8-12-20(29)13-9-17/h3-16,25H,2H2,1H3.
What are the key properties of ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 563.45 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3551934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).