ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H31N3O6S — CID 2289954

IUPACethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OCC)cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C32H31N3O6S/c1-6-39-30(37)22-10-8-20(9-11-22)25-17-16-24(41-25)18-26-29(36)35-28(21-12-14-23(15-13-21)34(4)5)27(31(38)40-7-2)19(3)33-32(35)42-26/h8-18,28H,6-7H2,1-5H3/b26-18+/t28-/m0/s1
InChIKeyCTKPUFPLWSOYBG-IAOUMNOZSA-N
MW585.68 g/mol
LogP4.30
Rot. Bonds8

About ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2289954) has the molecular formula C32H31N3O6S and a molecular weight of 585.68 g/mol. Its IUPAC name is ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2289954
Molecular FormulaC32H31N3O6S
Molecular Weight585.68 g/mol
Exact Mass585.19
IUPAC Nameethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OCC)cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C32H31N3O6S/c1-6-39-30(37)22-10-8-20(9-11-22)25-17-16-24(41-25)18-26-29(36)35-28(21-12-14-23(15-13-21)34(4)5)27(31(38)40-7-2)19(3)33-32(35)42-26/h8-18,28H,6-7H2,1-5H3/b26-18+/t28-/m0/s1
InChIKeyCTKPUFPLWSOYBG-IAOUMNOZSA-N
XLogP4.30
TPSA103.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2861763
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293759
ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3860248
2-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 2256860
ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445189
ethyl (2E)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343840
ethyl (5R)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442322
ethyl (2E)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21169369
2-methoxyethyl 5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4575548
ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286134
ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256578
ethyl 7-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 72522873

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2289954) is ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OCC)cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CTKPUFPLWSOYBG-IAOUMNOZSA-N. The full InChI is InChI=1S/C32H31N3O6S/c1-6-39-30(37)22-10-8-20(9-11-22)25-17-16-24(41-25)18-26-29(36)35-28(21-12-14-23(15-13-21)34(4)5)27(31(38)40-7-2)19(3)33-32(35)42-26/h8-18,28H,6-7H2,1-5H3/b26-18+/t28-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.68 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2289954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).