ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H27N3O5S — CID 50874307

IUPACethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2C1c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C26H27N3O5S/c1-5-32-19-11-10-18(14-20(19)33-6-2)23-22(25(31)34-7-3)16(4)28-26-29(23)24(30)21(35-26)13-17-9-8-12-27-15-17/h8-15,23H,5-7H2,1-4H3/b21-13+
InChIKeyKRNIMSFTYVIIHW-FYJGNVAPSA-N
MW493.59 g/mol
LogP2.99
Rot. Bonds8

About ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 50874307) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID50874307
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Nameethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2C1c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C26H27N3O5S/c1-5-32-19-11-10-18(14-20(19)33-6-2)23-22(25(31)34-7-3)16(4)28-26-29(23)24(30)21(35-26)13-17-9-8-12-27-15-17/h8-15,23H,5-7H2,1-4H3/b21-13+
InChIKeyKRNIMSFTYVIIHW-FYJGNVAPSA-N
XLogP2.99
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293107
ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293111
ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2257098
ethyl (2Z,5R)-2-[(3-acetyloxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98071162
ethyl (2Z)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6154676
ethyl (2Z,5S)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286152
ethyl (2Z,5R)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98071106
ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1009706
ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5431883
ethyl (2Z,5S)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98094250
ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50874311
ethyl 5-(4-acetyloxy-3-ethoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3786423

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 50874307) is ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2C1c1ccc(OCC)c(OCC)c1.
What is the InChIKey of ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KRNIMSFTYVIIHW-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-5-32-19-11-10-18(14-20(19)33-6-2)23-22(25(31)34-7-3)16(4)28-26-29(23)24(30)21(35-26)13-17-9-8-12-27-15-17/h8-15,23H,5-7H2,1-4H3/b21-13+.
What are the key properties of ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 493.59 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 50874307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).