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

C25H25N3O4S — CID 986883

IUPACethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccncc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H25N3O4S/c1-5-31-24(30)21-16(4)27-25-28(22(21)18-6-8-19(9-7-18)32-15(2)3)23(29)20(33-25)14-17-10-12-26-13-11-17/h6-15,22H,5H2,1-4H3/t22-/m1/s1
InChIKeyLTQHTGCBECIVSP-JOCHJYFZSA-N
MW463.56 g/mol
LogP2.98
Rot. Bonds6

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

ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 986883) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID986883
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Nameethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccncc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H25N3O4S/c1-5-31-24(30)21-16(4)27-25-28(22(21)18-6-8-19(9-7-18)32-15(2)3)23(29)20(33-25)14-17-10-12-26-13-11-17/h6-15,22H,5H2,1-4H3/t22-/m1/s1
InChIKeyLTQHTGCBECIVSP-JOCHJYFZSA-N
XLogP2.98
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 26869466
ethyl (2E)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 18869204
ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 29093569
ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4524894
ethyl 7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2916814
ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124635279
ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444137
ethyl 7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3574793
ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[[4-[(1R)-1-phenylethoxy]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124583256
propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4232032
ethyl (2Z)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6521567
ethyl (2Z)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6109760

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 986883) is ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccncc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LTQHTGCBECIVSP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-5-31-24(30)21-16(4)27-25-28(22(21)18-6-8-19(9-7-18)32-15(2)3)23(29)20(33-25)14-17-10-12-26-13-11-17/h6-15,22H,5H2,1-4H3/t22-/m1/s1.
What are the key properties of ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 986883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).