propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H27N3O5S — CID 126036338

IUPACpropan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC#N)cc4)c(=O)n32)cc1
InChIInChI=1S/C28H27N3O5S/c1-5-34-21-12-8-20(9-13-21)25-24(27(33)36-17(2)3)18(4)30-28-31(25)26(32)23(37-28)16-19-6-10-22(11-7-19)35-15-14-29/h6-13,16-17,25H,5,15H2,1-4H3/b23-16+/t25-/m1/s1
InChIKeyCXFARJUISZQUGR-OWXSRONMSA-N
MW517.61 g/mol
LogP3.49
Rot. Bonds8

About propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126036338) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126036338
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Namepropan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC#N)cc4)c(=O)n32)cc1
InChIInChI=1S/C28H27N3O5S/c1-5-34-21-12-8-20(9-13-21)25-24(27(33)36-17(2)3)18(4)30-28-31(25)26(32)23(37-28)16-19-6-10-22(11-7-19)35-15-14-29/h6-13,16-17,25H,5,15H2,1-4H3/b23-16+/t25-/m1/s1
InChIKeyCXFARJUISZQUGR-OWXSRONMSA-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 propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

4-[(E)-[(5R)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 126057149
propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048173
propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126075666
propan-2-yl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052387
ethyl (2Z,5S)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124554802
propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046417
propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3323908
propan-2-yl (2E,5R)-2-[(2-chlorophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043093
propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126024241
propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038395
propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045083
methyl (2Z)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6002794

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126036338) is propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC#N)cc4)c(=O)n32)cc1.
What is the InChIKey of propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CXFARJUISZQUGR-OWXSRONMSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-5-34-21-12-8-20(9-13-21)25-24(27(33)36-17(2)3)18(4)30-28-31(25)26(32)23(37-28)16-19-6-10-22(11-7-19)35-15-14-29/h6-13,16-17,25H,5,15H2,1-4H3/b23-16+/t25-/m1/s1.
What are the key properties of propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-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 propan-2-yl (2E,5R)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126036338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).