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

C30H27N3O7S — CID 126158331

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1
InChIInChI=1S/C30H27N3O7S/c1-6-39-29(35)26-18(4)31-30-32(27(26)19-8-7-16(2)24(14-19)38-5)28(34)25(41-30)15-21-10-12-23(40-21)22-11-9-20(33(36)37)13-17(22)3/h7-15,27H,6H2,1-5H3/b25-15+/t27-/m1/s1
InChIKeyJIEFAZLZBITBTP-CRCYZHLCSA-N
MW573.63 g/mol
LogP4.59
Rot. Bonds7

About 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

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 (PubChem CID 126158331) has the molecular formula C30H27N3O7S and a molecular weight of 573.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126158331
Molecular FormulaC30H27N3O7S
Molecular Weight573.63 g/mol
Exact Mass573.16
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1
InChIInChI=1S/C30H27N3O7S/c1-6-39-29(35)26-18(4)31-30-32(27(26)19-8-7-16(2)24(14-19)38-5)28(34)25(41-30)15-21-10-12-23(40-21)22-11-9-20(33(36)37)13-17(22)3/h7-15,27H,6H2,1-5H3/b25-15+/t27-/m1/s1
InChIKeyJIEFAZLZBITBTP-CRCYZHLCSA-N
XLogP4.59
TPSA126.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
ethyl (2Z)-5-(2,5-dimethoxyphenyl)-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 5343539
ethyl (2Z)-5-(2-bromo-4,5-dimethoxyphenyl)-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 21206707
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-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 (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 (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 (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
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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is JIEFAZLZBITBTP-CRCYZHLCSA-N. The full InChI is InChI=1S/C30H27N3O7S/c1-6-39-29(35)26-18(4)31-30-32(27(26)19-8-7-16(2)24(14-19)38-5)28(34)25(41-30)15-21-10-12-23(40-21)22-11-9-20(33(36)37)13-17(22)3/h7-15,27H,6H2,1-5H3/b25-15+/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 573.63 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126158331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).