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

C29H33N3O6S — CID 126280435

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C29H33N3O6S/c1-6-37-28(34)25-18(3)30-29-32(26(25)21-15-19(35-4)7-9-22(21)36-5)27(33)23(39-29)16-20-8-10-24(38-20)31-13-11-17(2)12-14-31/h7-10,15-17,26H,6,11-14H2,1-5H3/b23-16+/t26-/m0/s1
InChIKeyCKTLXPWGZTUOJG-WALVNQSHSA-N
MW551.67 g/mol
LogP3.64
Rot. Bonds7

About 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

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 (PubChem CID 126280435) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126280435
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C29H33N3O6S/c1-6-37-28(34)25-18(3)30-29-32(26(25)21-15-19(35-4)7-9-22(21)36-5)27(33)23(39-29)16-20-8-10-24(38-20)31-13-11-17(2)12-14-31/h7-10,15-17,26H,6,11-14H2,1-5H3/b23-16+/t26-/m0/s1
InChIKeyCKTLXPWGZTUOJG-WALVNQSHSA-N
XLogP3.64
TPSA95.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 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 (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
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98626035
ethyl (2Z)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 17052723
(2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126274952
ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126281169
ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2289958
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343755
ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2290151
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543279
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-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 126277716
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543281

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of 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?
The InChIKey is CKTLXPWGZTUOJG-WALVNQSHSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-6-37-28(34)25-18(3)30-29-32(26(25)21-15-19(35-4)7-9-22(21)36-5)27(33)23(39-29)16-20-8-10-24(38-20)31-13-11-17(2)12-14-31/h7-10,15-17,26H,6,11-14H2,1-5H3/b23-16+/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 551.67 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126280435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).