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

C26H24N2O6S — CID 3382897

IUPACethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3)c(=O)n2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H24N2O6S/c1-5-34-25(31)21-15(2)27-26-28(22(21)17-9-11-18(12-10-17)24(30)33-4)23(29)20(35-26)14-16-7-6-8-19(13-16)32-3/h6-14,22H,5H2,1-4H3
InChIKeyRQTAWDAQORTMMZ-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.59
Rot. Bonds6

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

ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3382897) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3382897
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Nameethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3)c(=O)n2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H24N2O6S/c1-5-34-25(31)21-15(2)27-26-28(22(21)17-9-11-18(12-10-17)24(30)33-4)23(29)20(35-26)14-16-7-6-8-19(13-16)32-3/h6-14,22H,5H2,1-4H3
InChIKeyRQTAWDAQORTMMZ-UHFFFAOYSA-N
XLogP2.59
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117738
ethyl (2Z,5R)-2-[(3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256238
ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860047
ethyl 5-(4-tert-butylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23797072
ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3380275
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
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
2-[3-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 124654223
ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98087040
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126091343
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3382897) is ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3)c(=O)n2C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RQTAWDAQORTMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-5-34-25(31)21-15(2)27-26-28(22(21)17-9-11-18(12-10-17)24(30)33-4)23(29)20(35-26)14-16-7-6-8-19(13-16)32-3/h6-14,22H,5H2,1-4H3.
What are the key properties of ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3382897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).