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

C25H22N2O5S — CID 3380275

IUPACethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3)c(=O)n2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H22N2O5S/c1-4-32-24(30)20-15(2)26-25-27(21(20)17-10-12-18(13-11-17)23(29)31-3)22(28)19(33-25)14-16-8-6-5-7-9-16/h5-14,21H,4H2,1-3H3
InChIKeyNZIBYCCMVAAHRK-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.58
Rot. Bonds5

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

ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3380275) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3380275
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Nameethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3)c(=O)n2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H22N2O5S/c1-4-32-24(30)20-15(2)26-25-27(21(20)17-10-12-18(13-11-17)23(29)31-3)22(28)19(33-25)14-16-8-6-5-7-9-16/h5-14,21H,4H2,1-3H3
InChIKeyNZIBYCCMVAAHRK-UHFFFAOYSA-N
XLogP2.58
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2E,5R)-5-(4-methoxycarbonylphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27289661
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5334088
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
ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117738
benzyl 5-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117381
ethyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117373
ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3382897
4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 2719173
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 2-[[4-(diethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117234
ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3388151
ethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3398918

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3380275) is ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3)c(=O)n2C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NZIBYCCMVAAHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-4-32-24(30)20-15(2)26-25-27(21(20)17-10-12-18(13-11-17)23(29)31-3)22(28)19(33-25)14-16-8-6-5-7-9-16/h5-14,21H,4H2,1-3H3.
What are the key properties of ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3380275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).