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

C29H32BrN3O5S — CID 126038065

IUPACpropan-2-yl (2E,5R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)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/c4cc(Br)c(N5CCCCC5)o4)c(=O)n32)cc1
InChIInChI=1S/C29H32BrN3O5S/c1-5-36-20-11-9-19(10-12-20)25-24(28(35)37-17(2)3)18(4)31-29-33(25)26(34)23(39-29)16-21-15-22(30)27(38-21)32-13-7-6-8-14-32/h9-12,15-17,25H,5-8,13-14H2,1-4H3/b23-16+/t25-/m1/s1
InChIKeyJUTZDGGCDKUDRE-OWXSRONMSA-N
MW614.56 g/mol
LogP4.93
Rot. Bonds7

About propan-2-yl (2E,5R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)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-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126038065) has the molecular formula C29H32BrN3O5S and a molecular weight of 614.56 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)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-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126038065
Molecular FormulaC29H32BrN3O5S
Molecular Weight614.56 g/mol
Exact Mass613.12
IUPAC Namepropan-2-yl (2E,5R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)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/c4cc(Br)c(N5CCCCC5)o4)c(=O)n32)cc1
InChIInChI=1S/C29H32BrN3O5S/c1-5-36-20-11-9-19(10-12-20)25-24(28(35)37-17(2)3)18(4)31-29-33(25)26(34)23(39-29)16-21-15-22(30)27(38-21)32-13-7-6-8-14-32/h9-12,15-17,25H,5-8,13-14H2,1-4H3/b23-16+/t25-/m1/s1
InChIKeyJUTZDGGCDKUDRE-OWXSRONMSA-N
XLogP4.93
TPSA86.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze propan-2-yl (2E,5R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)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

propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042104
(2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124602963
ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21230419
ethyl (2E)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21171151
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
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 (2E,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046835
propan-2-yl (2E,5S)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042158
propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126117190
propan-2-yl (2E)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21171409
3-[5-[(E)-[(5R)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 126049282

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)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-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126038065) is propan-2-yl (2E,5R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)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-bromo-5-piperidin-1-ylfuran-2-yl)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-bromo-5-piperidin-1-ylfuran-2-yl)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/c4cc(Br)c(N5CCCCC5)o4)c(=O)n32)cc1.
What is the InChIKey of propan-2-yl (2E,5R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is JUTZDGGCDKUDRE-OWXSRONMSA-N. The full InChI is InChI=1S/C29H32BrN3O5S/c1-5-36-20-11-9-19(10-12-20)25-24(28(35)37-17(2)3)18(4)31-29-33(25)26(34)23(39-29)16-21-15-22(30)27(38-21)32-13-7-6-8-14-32/h9-12,15-17,25H,5-8,13-14H2,1-4H3/b23-16+/t25-/m1/s1.
What are the key properties of propan-2-yl (2E,5R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)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-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.56 g/mol, XLogP of 4.93, 7 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-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126038065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).