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

C24H19ClN2O3S — CID 23910737

IUPACprop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-3-13-30-23(29)20-15(2)26-24-27(21(20)17-9-11-18(25)12-10-17)22(28)19(31-24)14-16-7-5-4-6-8-16/h3-12,14,21H,1,13H2,2H3
InChIKeySDZDPTTUVAACSI-UHFFFAOYSA-N
MW450.95 g/mol
LogP3.62
Rot. Bonds5

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

prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23910737) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID23910737
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Nameprop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-3-13-30-23(29)20-15(2)26-24-27(21(20)17-9-11-18(25)12-10-17)22(28)19(31-24)14-16-7-5-4-6-8-16/h3-12,14,21H,1,13H2,2H3
InChIKeySDZDPTTUVAACSI-UHFFFAOYSA-N
XLogP3.62
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3118587
prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3692255
prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129432254
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5334088
prop-2-enyl 5-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117379
prop-2-enyl (2Z)-5-(4-chlorophenyl)-2-(isoquinolin-7-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 178186662
prop-2-enyl (2Z)-2-[(2,6-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6287794
prop-2-enyl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 92953369
prop-2-enyl 2-[(2,6-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5161296
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 (2E)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22303724
ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5342108

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23910737) is prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3)c(=O)n2C1c1ccc(Cl)cc1.
What is the InChIKey of prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SDZDPTTUVAACSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-3-13-30-23(29)20-15(2)26-24-27(21(20)17-9-11-18(25)12-10-17)22(28)19(31-24)14-16-7-5-4-6-8-16/h3-12,14,21H,1,13H2,2H3.
What are the key properties of prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 450.95 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23910737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).