ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H27N3O5S — CID 124557606

IUPACethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C
InChIInChI=1S/C28H27N3O5S/c1-5-34-27(33)24-18(4)30-28-31(25(24)20-11-7-9-13-22(20)36-17(2)3)26(32)23(37-28)16-19-10-6-8-12-21(19)35-15-14-29/h6-13,16-17,25H,5,15H2,1-4H3/b23-16+/t25-/m0/s1
InChIKeyDDHDGIGFLJHKGF-ZMIGGIFCSA-N
MW517.61 g/mol
LogP3.49
Rot. Bonds8

About ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557606) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124557606
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Nameethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C
InChIInChI=1S/C28H27N3O5S/c1-5-34-27(33)24-18(4)30-28-31(25(24)20-11-7-9-13-22(20)36-17(2)3)26(32)23(37-28)16-19-10-6-8-12-21(19)35-15-14-29/h6-13,16-17,25H,5,15H2,1-4H3/b23-16+/t25-/m0/s1
InChIKeyDDHDGIGFLJHKGF-ZMIGGIFCSA-N
XLogP3.49
TPSA102.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 94319884
ethyl 2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5176632
ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21213949
ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2720718
ethyl (2E,5R)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2720722
ethyl (2Z,5S)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2722442
ethyl (2Z,5R)-2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40739564
ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5202886
ethyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4231258
4-[[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 45100546
4-[[6-ethoxycarbonyl-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 4218252
ethyl (2Z,5R)-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 92848810

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557606) is ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C.
What is the InChIKey of ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DDHDGIGFLJHKGF-ZMIGGIFCSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-5-34-27(33)24-18(4)30-28-31(25(24)20-11-7-9-13-22(20)36-17(2)3)26(32)23(37-28)16-19-10-6-8-12-21(19)35-15-14-29/h6-13,16-17,25H,5,15H2,1-4H3/b23-16+/t25-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[2-(cyanomethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).