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

C26H26N2O5S — CID 3801541

IUPACethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3OC)c(=O)n2C1c1ccc(C)cc1
InChIInChI=1S/C26H26N2O5S/c1-6-33-25(30)21-16(3)27-26-28(22(21)17-12-10-15(2)11-13-17)24(29)20(34-26)14-18-8-7-9-19(31-4)23(18)32-5/h7-14,22H,6H2,1-5H3
InChIKeyAGSDGQRFDGXDCR-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.12
Rot. Bonds6

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

ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3801541) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3801541
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Nameethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3OC)c(=O)n2C1c1ccc(C)cc1
InChIInChI=1S/C26H26N2O5S/c1-6-33-25(30)21-16(3)27-26-28(22(21)17-12-10-15(2)11-13-17)24(29)20(34-26)14-18-8-7-9-19(31-4)23(18)32-5/h7-14,22H,6H2,1-5H3
InChIKeyAGSDGQRFDGXDCR-UHFFFAOYSA-N
XLogP3.12
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293602
ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6079019
ethyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293604
ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6105866
ethyl (2Z,5S)-7-methyl-5-(4-methylphenyl)-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2058287
ethyl 7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2879519
ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254463
ethyl 2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2853807
prop-2-enyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27273581
ethyl (2Z,5R)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254418
ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11836476
ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293707

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3801541) is ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3OC)c(=O)n2C1c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is AGSDGQRFDGXDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-6-33-25(30)21-16(3)27-26-28(22(21)17-12-10-15(2)11-13-17)24(29)20(34-26)14-18-8-7-9-19(31-4)23(18)32-5/h7-14,22H,6H2,1-5H3.
What are the key properties of ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3801541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).