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

C24H20N2O5S2 — CID 3457629

IUPACprop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC(C)=O)c3)c(=O)n2C1c1cccs1
InChIInChI=1S/C24H20N2O5S2/c1-4-10-30-23(29)20-14(2)25-24-26(21(20)18-9-6-11-32-18)22(28)19(33-24)13-16-7-5-8-17(12-16)31-15(3)27/h4-9,11-13,21H,1,10H2,2-3H3
InChIKeyFFSPOMOVTLXXBJ-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.95
Rot. Bonds6

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

prop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3457629) has the molecular formula C24H20N2O5S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is prop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3457629
Molecular FormulaC24H20N2O5S2
Molecular Weight480.57 g/mol
Exact Mass480.08
IUPAC Nameprop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC(C)=O)c3)c(=O)n2C1c1cccs1
InChIInChI=1S/C24H20N2O5S2/c1-4-10-30-23(29)20-14(2)25-24-26(21(20)18-9-6-11-32-18)22(28)19(33-24)13-16-7-5-8-17(12-16)31-15(3)27/h4-9,11-13,21H,1,10H2,2-3H3
InChIKeyFFSPOMOVTLXXBJ-UHFFFAOYSA-N
XLogP2.95
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23734803
ethyl 2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871542
methyl (2E,5S)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2392278
methyl (2Z,5R)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2392280
ethyl (2E,5R)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2141489
prop-2-enyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21209636
ethyl (2E,5R)-2-[(3-bromophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40870966
ethyl (2E,5S)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98249869
benzyl (2E,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98146372
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 (2Z,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2132272
prop-2-enyl 2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2912048

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3457629) is prop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC(C)=O)c3)c(=O)n2C1c1cccs1.
What is the InChIKey of prop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FFSPOMOVTLXXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S2/c1-4-10-30-23(29)20-14(2)25-24-26(21(20)18-9-6-11-32-18)22(28)19(33-24)13-16-7-5-8-17(12-16)31-15(3)27/h4-9,11-13,21H,1,10H2,2-3H3.
What are the key properties of prop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
prop-2-enyl 2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 2.95, 6 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-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3457629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).