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

C30H34ClN3O5S — CID 126281282

IUPACethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(N4CCC(C)CC4)o3)c2=O)=N1
InChIInChI=1S/C30H34ClN3O5S/c1-5-7-22-26(29(36)38-6-2)27(21-16-19(31)8-10-23(21)37-4)34-28(35)24(40-30(34)32-22)17-20-9-11-25(39-20)33-14-12-18(3)13-15-33/h8-11,16-18,27H,5-7,12-15H2,1-4H3/b24-17-/t27-/m0/s1
InChIKeyYTAANIJQCJMFBO-VEOZPNHKSA-N
MW584.14 g/mol
LogP5.07
Rot. Bonds8

About 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

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 (PubChem CID 126281282) has the molecular formula C30H34ClN3O5S and a molecular weight of 584.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126281282
Molecular FormulaC30H34ClN3O5S
Molecular Weight584.14 g/mol
Exact Mass583.19
IUPAC Nameethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(N4CCC(C)CC4)o3)c2=O)=N1
InChIInChI=1S/C30H34ClN3O5S/c1-5-7-22-26(29(36)38-6-2)27(21-16-19(31)8-10-23(21)37-4)34-28(35)24(40-30(34)32-22)17-20-9-11-25(39-20)33-14-12-18(3)13-15-33/h8-11,16-18,27H,5-7,12-15H2,1-4H3/b24-17-/t27-/m0/s1
InChIKeyYTAANIJQCJMFBO-VEOZPNHKSA-N
XLogP5.07
TPSA86.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.14
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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 (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
4-[5-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126040915
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 (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(5-chloro-2-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038228
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048181
ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126168852
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126051827
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-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 126045346
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053309

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(N4CCC(C)CC4)o3)c2=O)=N1.
What is the InChIKey of 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?
The InChIKey is YTAANIJQCJMFBO-VEOZPNHKSA-N. The full InChI is InChI=1S/C30H34ClN3O5S/c1-5-7-22-26(29(36)38-6-2)27(21-16-19(31)8-10-23(21)37-4)34-28(35)24(40-30(34)32-22)17-20-9-11-25(39-20)33-14-12-18(3)13-15-33/h8-11,16-18,27H,5-7,12-15H2,1-4H3/b24-17-/t27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 584.14 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126281282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).