methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H16ClFN2O3S — CID 4538887

IUPACmethyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClFN2O3S/c1-12-18(21(28)29-2)19(14-5-7-15(23)8-6-14)26-20(27)17(30-22(26)25-12)11-13-3-9-16(24)10-4-13/h3-11,19H,1-2H3
InChIKeyQIOAKZRVXMIVEN-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.20
Rot. Bonds3

About methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4538887) has the molecular formula C22H16ClFN2O3S and a molecular weight of 442.90 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID4538887
Molecular FormulaC22H16ClFN2O3S
Molecular Weight442.90 g/mol
Exact Mass442.06
IUPAC Namemethyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClFN2O3S/c1-12-18(21(28)29-2)19(14-5-7-15(23)8-6-14)26-20(27)17(30-22(26)25-12)11-13-3-9-16(24)10-4-13/h3-11,19H,1-2H3
InChIKeyQIOAKZRVXMIVEN-UHFFFAOYSA-N
XLogP3.20
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2Z,5S)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 26012755
methyl (2Z,5S)-2-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248965
methyl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21235768
methyl (2E)-5-(4-chlorophenyl)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 45129024
ethyl (2E)-5-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343689
propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3391651
propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2131954
methyl (2Z)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21235760
methyl (2Z)-5-(2-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5340537
methyl 2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3395986
methyl (2Z,5R)-5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124585099
ethyl (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117064982

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4538887) is methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QIOAKZRVXMIVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3S/c1-12-18(21(28)29-2)19(14-5-7-15(23)8-6-14)26-20(27)17(30-22(26)25-12)11-13-3-9-16(24)10-4-13/h3-11,19H,1-2H3.
What are the key properties of methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 442.90 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4538887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).