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

C30H24N4O9S — CID 98050369

IUPACethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C30H24N4O9S/c1-4-42-29(36)26-17(2)31-30-32(27(26)19-8-6-5-7-9-19)28(35)25(44-30)15-18-10-12-23(24(14-18)41-3)43-22-13-11-20(33(37)38)16-21(22)34(39)40/h5-16,27H,4H2,1-3H3/b25-15+/t27-/m1/s1
InChIKeyKYFUZTFZFVBVRG-CRCYZHLCSA-N
MW616.61 g/mol
LogP4.42
Rot. Bonds9

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

ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98050369) has the molecular formula C30H24N4O9S and a molecular weight of 616.61 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98050369
Molecular FormulaC30H24N4O9S
Molecular Weight616.61 g/mol
Exact Mass616.13
IUPAC Nameethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C30H24N4O9S/c1-4-42-29(36)26-17(2)31-30-32(27(26)19-8-6-5-7-9-19)28(35)25(44-30)15-18-10-12-23(24(14-18)41-3)43-22-13-11-20(33(37)38)16-21(22)34(39)40/h5-16,27H,4H2,1-3H3/b25-15+/t27-/m1/s1
InChIKeyKYFUZTFZFVBVRG-CRCYZHLCSA-N
XLogP4.42
TPSA165.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600033
ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126003264
ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600388
ethyl (2E)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21171062
ethyl (2E)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286986
ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599237
ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99687897
ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599197
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543423
ethyl (2E,5R)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124601849
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543428
ethyl (2E,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126189033

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98050369) is ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KYFUZTFZFVBVRG-CRCYZHLCSA-N. The full InChI is InChI=1S/C30H24N4O9S/c1-4-42-29(36)26-17(2)31-30-32(27(26)19-8-6-5-7-9-19)28(35)25(44-30)15-18-10-12-23(24(14-18)41-3)43-22-13-11-20(33(37)38)16-21(22)34(39)40/h5-16,27H,4H2,1-3H3/b25-15+/t27-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.61 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98050369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).