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

C30H27N3O8S — CID 2255211

IUPACethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)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(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H27N3O8S/c1-6-40-29(35)26-17(3)31-30-32(27(26)18-8-11-23(38-4)24(13-18)39-5)28(34)25(42-30)15-20-10-12-22(41-20)21-14-19(33(36)37)9-7-16(21)2/h7-15,27H,6H2,1-5H3/b25-15+/t27-/m0/s1
InChIKeyGENMGTMLMVZTED-FQKMCRJQSA-N
MW589.63 g/mol
LogP4.29
Rot. Bonds8

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

ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2255211) has the molecular formula C30H27N3O8S and a molecular weight of 589.63 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2255211
Molecular FormulaC30H27N3O8S
Molecular Weight589.63 g/mol
Exact Mass589.15
IUPAC Nameethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)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(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H27N3O8S/c1-6-40-29(35)26-17(3)31-30-32(27(26)18-8-11-23(38-4)24(13-18)39-5)28(34)25(42-30)15-20-10-12-22(41-20)21-14-19(33(36)37)9-7-16(21)2/h7-15,27H,6H2,1-5H3/b25-15+/t27-/m0/s1
InChIKeyGENMGTMLMVZTED-FQKMCRJQSA-N
XLogP4.29
TPSA135.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z,5S)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98135334
ethyl (2Z,5R)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124556913
ethyl (2E)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5287205
ethyl 2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4518784
ethyl (2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5289725
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)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206665
ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860744
ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043781
ethyl (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126002047
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
ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2298019

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2255211) is ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)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-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)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(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GENMGTMLMVZTED-FQKMCRJQSA-N. The full InChI is InChI=1S/C30H27N3O8S/c1-6-40-29(35)26-17(3)31-30-32(27(26)18-8-11-23(38-4)24(13-18)39-5)28(34)25(42-30)15-20-10-12-22(41-20)21-14-19(33(36)37)9-7-16(21)2/h7-15,27H,6H2,1-5H3/b25-15+/t27-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.63 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2255211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).