2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H20FN3O4S — CID 3300289

IUPAC2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)n2c(sc(=Cc3ccc4c(c3)OCO4)c2=O)=N1
InChIInChI=1S/C28H20FN3O4S/c1-16-24(26(33)31-20-5-3-2-4-6-20)25(18-8-10-19(29)11-9-18)32-27(34)23(37-28(32)30-16)14-17-7-12-21-22(13-17)36-15-35-21/h2-14,25H,15H2,1H3,(H,31,33)
InChIKeyWFFRYVYJLVFLHK-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.74
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 3300289) has the molecular formula C28H20FN3O4S and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID3300289
Molecular FormulaC28H20FN3O4S
Molecular Weight513.55 g/mol
Exact Mass513.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)n2c(sc(=Cc3ccc4c(c3)OCO4)c2=O)=N1
InChIInChI=1S/C28H20FN3O4S/c1-16-24(26(33)31-20-5-3-2-4-6-20)25(18-8-10-19(29)11-9-18)32-27(34)23(37-28(32)30-16)14-17-7-12-21-22(13-17)36-15-35-21/h2-14,25H,15H2,1H3,(H,31,33)
InChIKeyWFFRYVYJLVFLHK-UHFFFAOYSA-N
XLogP3.74
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5345512
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208331
(2E,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126029304
(2E)-2-[(2,3-dichlorophenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21168868
(2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126178376
(2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124529706
(2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21229297
(2E,5S)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126174589
(2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126174592
(5R)-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1226170
(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208759
(2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126070724

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 3300289) is 2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)n2c(sc(=Cc3ccc4c(c3)OCO4)c2=O)=N1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is WFFRYVYJLVFLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3O4S/c1-16-24(26(33)31-20-5-3-2-4-6-20)25(18-8-10-19(29)11-9-18)32-27(34)23(37-28(32)30-16)14-17-7-12-21-22(13-17)36-15-35-21/h2-14,25H,15H2,1H3,(H,31,33).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3300289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).