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

C26H22N2O5S — CID 3692255

IUPACprop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)cc3)c(=O)n2C1c1ccccc1
InChIInChI=1S/C26H22N2O5S/c1-4-14-32-25(31)22-16(2)27-26-28(23(22)19-8-6-5-7-9-19)24(30)21(34-26)15-18-10-12-20(13-11-18)33-17(3)29/h4-13,15,23H,1,14H2,2-3H3
InChIKeyHZXDCKOMCZPBLS-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.89
Rot. Bonds6

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

prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3692255) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3692255
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC Nameprop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)cc3)c(=O)n2C1c1ccccc1
InChIInChI=1S/C26H22N2O5S/c1-4-14-32-25(31)22-16(2)27-26-28(23(22)19-8-6-5-7-9-19)24(30)21(34-26)15-18-10-12-20(13-11-18)33-17(3)29/h4-13,15,23H,1,14H2,2-3H3
InChIKeyHZXDCKOMCZPBLS-UHFFFAOYSA-N
XLogP2.89
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23795499
ethyl (2Z)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6154922
ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40831696
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
prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23910737
ethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1159758
methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6058492
ethyl 2-[(4-acetyloxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3790812
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 (2E,5R)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 92973467
ethyl (5S)-5-(4-acetyloxyphenyl)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441861

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)cc3)c(=O)n2C1c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HZXDCKOMCZPBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-4-14-32-25(31)22-16(2)27-26-28(23(22)19-8-6-5-7-9-19)24(30)21(34-26)15-18-10-12-20(13-11-18)33-17(3)29/h4-13,15,23H,1,14H2,2-3H3.
What are the key properties of prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3692255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).