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

C23H19N3O5S — CID 124866741

IUPACethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2c(sc(=Cc3cccc([N+](=O)[O-])c3)c2=O)=N[C@@H]1c1ccccc1
InChIInChI=1S/C23H19N3O5S/c1-3-31-22(28)19-14(2)25-21(27)18(13-15-8-7-11-17(12-15)26(29)30)32-23(25)24-20(19)16-9-5-4-6-10-16/h4-13,20H,3H2,1-2H3/t20-/m1/s1
InChIKeyHUSRKJFHMLINOV-HXUWFJFHSA-N
MW449.49 g/mol
LogP2.82
Rot. Bonds5

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

ethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124866741) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is ethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124866741
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Nameethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2c(sc(=Cc3cccc([N+](=O)[O-])c3)c2=O)=N[C@@H]1c1ccccc1
InChIInChI=1S/C23H19N3O5S/c1-3-31-22(28)19-14(2)25-21(27)18(13-15-8-7-11-17(12-15)26(29)30)32-23(25)24-20(19)16-9-5-4-6-10-16/h4-13,20H,3H2,1-2H3/t20-/m1/s1
InChIKeyHUSRKJFHMLINOV-HXUWFJFHSA-N
XLogP2.82
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-5-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126341468
ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3353152
acetic acid;ethyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 171155158
ethyl (2Z,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254509
ethyl (2Z)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5345733
ethyl (2Z,7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126338802
ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11947571
ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126336660
ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21235754
2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate
CID 2140281
ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293963
ethyl 7-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4280061

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124866741) is ethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2c(sc(=Cc3cccc([N+](=O)[O-])c3)c2=O)=N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HUSRKJFHMLINOV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-3-31-22(28)19-14(2)25-21(27)18(13-15-8-7-11-17(12-15)26(29)30)32-23(25)24-20(19)16-9-5-4-6-10-16/h4-13,20H,3H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124866741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).