prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H27FN4O4S — CID 3280237

IUPACprop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2C1c1ccc(OC)cc1
InChIInChI=1S/C34H27FN4O4S/c1-4-18-43-33(41)29-21(2)36-34-39(31(29)23-12-16-27(42-3)17-13-23)32(40)28(44-34)19-24-20-38(26-8-6-5-7-9-26)37-30(24)22-10-14-25(35)15-11-22/h4-17,19-20,31H,1,18H2,2-3H3
InChIKeyVDFSRTJZJIEANF-UHFFFAOYSA-N
MW606.68 g/mol
LogP4.96
Rot. Bonds8

About prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3280237) has the molecular formula C34H27FN4O4S and a molecular weight of 606.68 g/mol. Its IUPAC name is prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3280237
Molecular FormulaC34H27FN4O4S
Molecular Weight606.68 g/mol
Exact Mass606.17
IUPAC Nameprop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2C1c1ccc(OC)cc1
InChIInChI=1S/C34H27FN4O4S/c1-4-18-43-33(41)29-21(2)36-34-39(31(29)23-12-16-27(42-3)17-13-23)32(40)28(44-34)19-24-20-38(26-8-6-5-7-9-26)37-30(24)22-10-14-25(35)15-11-22/h4-17,19-20,31H,1,18H2,2-3H3
InChIKeyVDFSRTJZJIEANF-UHFFFAOYSA-N
XLogP4.96
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3280237) is prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2C1c1ccc(OC)cc1.
What is the InChIKey of prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VDFSRTJZJIEANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN4O4S/c1-4-18-43-33(41)29-21(2)36-34-39(31(29)23-12-16-27(42-3)17-13-23)32(40)28(44-34)19-24-20-38(26-8-6-5-7-9-26)37-30(24)22-10-14-25(35)15-11-22/h4-17,19-20,31H,1,18H2,2-3H3.
What are the key properties of prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 606.68 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3280237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).