ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C20H21N3O5S — CID 3353152

IUPACethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C(C)=C1C(=O)OCC
InChIInChI=1S/C20H21N3O5S/c1-4-6-15-17(19(25)28-5-2)12(3)22-18(24)16(29-20(22)21-15)11-13-7-9-14(10-8-13)23(26)27/h7-11,15H,4-6H2,1-3H3
InChIKeyCYGQERZSKGZRFB-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.24
Rot. Bonds6

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

ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3353152) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3353152
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Nameethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C(C)=C1C(=O)OCC
InChIInChI=1S/C20H21N3O5S/c1-4-6-15-17(19(25)28-5-2)12(3)22-18(24)16(29-20(22)21-15)11-13-7-9-14(10-8-13)23(26)27/h7-11,15H,4-6H2,1-3H3
InChIKeyCYGQERZSKGZRFB-UHFFFAOYSA-N
XLogP2.24
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.24
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 (7R)-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124866741
8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 44663110
ethyl (2Z,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2246985
ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124671166
ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 44537370
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
ethyl (2Z,5S)-5-(4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2257963
ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4147627
ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98143523
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 (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,5R)-5-(4-fluorophenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557350

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3353152) is ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CYGQERZSKGZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-4-6-15-17(19(25)28-5-2)12(3)22-18(24)16(29-20(22)21-15)11-13-7-9-14(10-8-13)23(26)27/h7-11,15H,4-6H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-7-propyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3353152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).