ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H37N3O6S — CID 126281956

IUPACethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N4CCC(C)CC4)o3)c2=O)=N1
InChIInChI=1S/C31H37N3O6S/c1-6-8-23-27(30(36)39-7-2)28(22-17-20(37-4)9-11-24(22)38-5)34-29(35)25(41-31(34)32-23)18-21-10-12-26(40-21)33-15-13-19(3)14-16-33/h9-12,17-19,28H,6-8,13-16H2,1-5H3/b25-18-/t28-/m1/s1
InChIKeyWXNYYBDZRYCQLZ-ZYSRDMNZSA-N
MW579.72 g/mol
LogP4.43
Rot. Bonds9

About ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126281956) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126281956
Molecular FormulaC31H37N3O6S
Molecular Weight579.72 g/mol
Exact Mass579.24
IUPAC Nameethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N4CCC(C)CC4)o3)c2=O)=N1
InChIInChI=1S/C31H37N3O6S/c1-6-8-23-27(30(36)39-7-2)28(22-17-20(37-4)9-11-24(22)38-5)34-29(35)25(41-31(34)32-23)18-21-10-12-26(40-21)33-15-13-19(3)14-16-33/h9-12,17-19,28H,6-8,13-16H2,1-5H3/b25-18-/t28-/m1/s1
InChIKeyWXNYYBDZRYCQLZ-ZYSRDMNZSA-N
XLogP4.43
TPSA95.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126281282
ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126280435
ethyl (2E)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11839873
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 35214949
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126060884
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126057178
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126057179
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600685
ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055742
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126123995
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531435
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126065043

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126281956) is ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N4CCC(C)CC4)o3)c2=O)=N1.
What is the InChIKey of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WXNYYBDZRYCQLZ-ZYSRDMNZSA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-6-8-23-27(30(36)39-7-2)28(22-17-20(37-4)9-11-24(22)38-5)34-29(35)25(41-31(34)32-23)18-21-10-12-26(40-21)33-15-13-19(3)14-16-33/h9-12,17-19,28H,6-8,13-16H2,1-5H3/b25-18-/t28-/m1/s1.
What are the key properties of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 579.72 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126281956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).