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

C30H22FN3O4S — CID 129441569

IUPACethyl (5S)-2-[[2-(cyanomethoxy)phenyl]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(=Cc3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C30H22FN3O4S/c1-2-37-29(36)25-26(19-8-4-3-5-9-19)33-30-34(27(25)20-12-14-22(31)15-13-20)28(35)24(39-30)18-21-10-6-7-11-23(21)38-17-16-32/h3-15,18,27H,2,17H2,1H3/t27-/m0/s1
InChIKeyAHCKGQCFYJWKRE-MHZLTWQESA-N
MW539.59 g/mol
LogP3.98
Rot. Bonds7

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

ethyl (5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441569) has the molecular formula C30H22FN3O4S and a molecular weight of 539.59 g/mol. Its IUPAC name is ethyl (5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID129441569
Molecular FormulaC30H22FN3O4S
Molecular Weight539.59 g/mol
Exact Mass539.13
IUPAC Nameethyl (5S)-2-[[2-(cyanomethoxy)phenyl]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(=Cc3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C30H22FN3O4S/c1-2-37-29(36)25-26(19-8-4-3-5-9-19)33-30-34(27(25)20-12-14-22(31)15-13-20)28(35)24(39-30)18-21-10-6-7-11-23(21)38-17-16-32/h3-15,18,27H,2,17H2,1H3/t27-/m0/s1
InChIKeyAHCKGQCFYJWKRE-MHZLTWQESA-N
XLogP3.98
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124530632
ethyl (5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442315
ethyl (5R)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443829
ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6106613
ethyl (5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444810
ethyl (2E,5S)-2-[(2-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004639
ethyl (2Z,5S)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124529522
ethyl 5-(4-fluorophenyl)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4127960
ethyl (5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442376
ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207551
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

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441569) is ethyl (5S)-2-[[2-(cyanomethoxy)phenyl]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 (5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5S)-2-[[2-(cyanomethoxy)phenyl]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(=Cc3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is AHCKGQCFYJWKRE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H22FN3O4S/c1-2-37-29(36)25-26(19-8-4-3-5-9-19)33-30-34(27(25)20-12-14-22(31)15-13-20)28(35)24(39-30)18-21-10-6-7-11-23(21)38-17-16-32/h3-15,18,27H,2,17H2,1H3/t27-/m0/s1.
What are the key properties of ethyl (5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).