ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H28ClFN2O6S — CID 126194006

IUPACethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4cc(Cl)ccc4C(=O)OC(C)C)o3)c(=O)n2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C36H28ClFN2O6S/c1-4-44-35(43)30-31(21-8-6-5-7-9-21)39-36-40(32(30)22-10-13-24(38)14-11-22)33(41)29(47-36)19-25-15-17-28(46-25)27-18-23(37)12-16-26(27)34(42)45-20(2)3/h5-20,32H,4H2,1-3H3/b29-19+/t32-/m0/s1
InChIKeyBPAHIPZLTKETTO-DFXMODJXSA-N
MW671.15 g/mol
LogP6.55
Rot. Bonds8

About ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126194006) has the molecular formula C36H28ClFN2O6S and a molecular weight of 671.15 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126194006
Molecular FormulaC36H28ClFN2O6S
Molecular Weight671.15 g/mol
Exact Mass670.13
IUPAC Nameethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4cc(Cl)ccc4C(=O)OC(C)C)o3)c(=O)n2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C36H28ClFN2O6S/c1-4-44-35(43)30-31(21-8-6-5-7-9-21)39-36-40(32(30)22-10-13-24(38)14-11-22)33(41)29(47-36)19-25-15-17-28(46-25)27-18-23(37)12-16-26(27)34(42)45-20(2)3/h5-20,32H,4H2,1-3H3/b29-19+/t32-/m0/s1
InChIKeyBPAHIPZLTKETTO-DFXMODJXSA-N
XLogP6.55
TPSA100.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.15
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126198700
ethyl (2E,5R)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126201331
ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207541
ethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586847
ethyl (2E,5R)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126196961
ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207465
propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126197886
ethyl (2Z,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557432
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207596
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99652031
ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207806
ethyl (2Z,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557335

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126194006) is ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]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 (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]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=c2s/c(=C/c3ccc(-c4cc(Cl)ccc4C(=O)OC(C)C)o3)c(=O)n2[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BPAHIPZLTKETTO-DFXMODJXSA-N. The full InChI is InChI=1S/C36H28ClFN2O6S/c1-4-44-35(43)30-31(21-8-6-5-7-9-21)39-36-40(32(30)22-10-13-24(38)14-11-22)33(41)29(47-36)19-25-15-17-28(46-25)27-18-23(37)12-16-26(27)34(42)45-20(2)3/h5-20,32H,4H2,1-3H3/b29-19+/t32-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 671.15 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126194006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).