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

C35H26FN3O6S — CID 124586583

IUPACethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C35H26FN3O6S/c1-2-44-34(41)30-31(24-6-4-3-5-7-24)37-35-38(32(30)25-12-14-26(36)15-13-25)33(40)29(46-35)20-22-10-18-28(19-11-22)45-21-23-8-16-27(17-9-23)39(42)43/h3-20,32H,2,21H2,1H3/b29-20-/t32-/m0/s1
InChIKeyLZEFUBDXTGGHDG-PLNPHXOGSA-N
MW635.67 g/mol
LogP5.56
Rot. Bonds9

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

ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124586583) has the molecular formula C35H26FN3O6S and a molecular weight of 635.67 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124586583
Molecular FormulaC35H26FN3O6S
Molecular Weight635.67 g/mol
Exact Mass635.15
IUPAC Nameethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C35H26FN3O6S/c1-2-44-34(41)30-31(24-6-4-3-5-7-24)37-35-38(32(30)25-12-14-26(36)15-13-25)33(40)29(46-35)20-22-10-18-28(19-11-22)45-21-23-8-16-27(17-9-23)39(42)43/h3-20,32H,2,21H2,1H3/b29-20-/t32-/m0/s1
InChIKeyLZEFUBDXTGGHDG-PLNPHXOGSA-N
XLogP5.56
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557350
ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557412
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 (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 (2Z,5S)-2-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124601980
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 (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)-2-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004159
ethyl (2Z,5S)-5-(4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2257963
ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3551934
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
4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 124602876

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124586583) is ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-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(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LZEFUBDXTGGHDG-PLNPHXOGSA-N. The full InChI is InChI=1S/C35H26FN3O6S/c1-2-44-34(41)30-31(24-6-4-3-5-7-24)37-35-38(32(30)25-12-14-26(36)15-13-25)33(40)29(46-35)20-22-10-18-28(19-11-22)45-21-23-8-16-27(17-9-23)39(42)43/h3-20,32H,2,21H2,1H3/b29-20-/t32-/m0/s1.
What are the key properties of ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 635.67 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124586583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).