ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H26F2N2O4S — CID 124530706

IUPACethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCc4ccccc4F)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C34H26F2N2O4S/c1-3-41-33(40)30-20(2)37-34-38(31(30)22-12-15-24(35)16-13-22)32(39)29(43-34)18-26-25-10-6-4-8-21(25)14-17-28(26)42-19-23-9-5-7-11-27(23)36/h4-18,31H,3,19H2,1-2H3/b29-18-/t31-/m1/s1
InChIKeyBEURQDBPJCZCBJ-IMUCPKNRSA-N
MW596.66 g/mol
LogP5.81
Rot. Bonds7

About ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124530706) has the molecular formula C34H26F2N2O4S and a molecular weight of 596.66 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124530706
Molecular FormulaC34H26F2N2O4S
Molecular Weight596.66 g/mol
Exact Mass596.16
IUPAC Nameethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCc4ccccc4F)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C34H26F2N2O4S/c1-3-41-33(40)30-20(2)37-34-38(31(30)22-12-15-24(35)16-13-22)32(39)29(43-34)18-26-25-10-6-4-8-21(25)14-17-28(26)42-19-23-9-5-7-11-27(23)36/h4-18,31H,3,19H2,1-2H3/b29-18-/t31-/m1/s1
InChIKeyBEURQDBPJCZCBJ-IMUCPKNRSA-N
XLogP5.81
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2859586
ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598299
ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124837024
ethyl (2E,5S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124602316
ethyl 2-[(2-butoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4676572
ethyl 5-(4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3385310
ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40733649
ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286954
ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98073271
ethyl (5S)-2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444969
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,5R)-2-(anthracen-9-ylmethylidene)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258784

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124530706) is ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCc4ccccc4F)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BEURQDBPJCZCBJ-IMUCPKNRSA-N. The full InChI is InChI=1S/C34H26F2N2O4S/c1-3-41-33(40)30-20(2)37-34-38(31(30)22-12-15-24(35)16-13-22)32(39)29(43-34)18-26-25-10-6-4-8-21(25)14-17-28(26)42-19-23-9-5-7-11-27(23)36/h4-18,31H,3,19H2,1-2H3/b29-18-/t31-/m1/s1.
What are the key properties of ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 596.66 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124530706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).