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

C28H23N3O6S — CID 126056920

IUPACmethyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c2=O)=N1
InChIInChI=1S/C28H23N3O6S/c1-4-21-24(27(33)36-3)25(17-8-6-5-7-9-17)30-26(32)23(38-28(30)29-21)15-19-11-13-22(37-19)20-12-10-18(31(34)35)14-16(20)2/h5-15,25H,4H2,1-3H3/b23-15+/t25-/m1/s1
InChIKeyWOMDDKAIWCXSAO-XSZPGNIMSA-N
MW529.57 g/mol
LogP4.27
Rot. Bonds6

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

methyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126056920) has the molecular formula C28H23N3O6S and a molecular weight of 529.57 g/mol. Its IUPAC name is methyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126056920
Molecular FormulaC28H23N3O6S
Molecular Weight529.57 g/mol
Exact Mass529.13
IUPAC Namemethyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c2=O)=N1
InChIInChI=1S/C28H23N3O6S/c1-4-21-24(27(33)36-3)25(17-8-6-5-7-9-17)30-26(32)23(38-28(30)29-21)15-19-11-13-22(37-19)20-12-10-18(31(34)35)14-16(20)2/h5-15,25H,4H2,1-3H3/b23-15+/t25-/m1/s1
InChIKeyWOMDDKAIWCXSAO-XSZPGNIMSA-N
XLogP4.27
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

methyl (2Z,5S)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036012
methyl (2E,5R)-7-ethyl-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046804
ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2859589
methyl (2Z,5R)-2-[(2-chloro-5-nitrophenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053292
ethyl (2Z,5S)-5-(4-fluorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557373
ethyl (2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208091
ethyl (2E,5R)-5-(2-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2285882
ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2298023
methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126054278
2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3342571
ethyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126158331
ethyl (2Z,5R)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557037

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126056920) is methyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c2=O)=N1.
What is the InChIKey of methyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WOMDDKAIWCXSAO-XSZPGNIMSA-N. The full InChI is InChI=1S/C28H23N3O6S/c1-4-21-24(27(33)36-3)25(17-8-6-5-7-9-17)30-26(32)23(38-28(30)29-21)15-19-11-13-22(37-19)20-12-10-18(31(34)35)14-16(20)2/h5-15,25H,4H2,1-3H3/b23-15+/t25-/m1/s1.
What are the key properties of methyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R)-7-ethyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126056920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).