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

C20H17N3O6S — CID 2851679

IUPACethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCC(=O)N2C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H17N3O6S/c1-3-28-19(25)17-11(2)21-20-22(16(24)10-30-20)18(17)15-8-7-14(29-15)12-5-4-6-13(9-12)23(26)27/h4-9,18H,3,10H2,1-2H3
InChIKeyAISJENGCVZPFMW-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.68
Rot. Bonds5

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

ethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2851679) has the molecular formula C20H17N3O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is ethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2851679
Molecular FormulaC20H17N3O6S
Molecular Weight427.44 g/mol
Exact Mass427.08
IUPAC Nameethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCC(=O)N2C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H17N3O6S/c1-3-28-19(25)17-11(2)21-20-22(16(24)10-30-20)18(17)15-8-7-14(29-15)12-5-4-6-13(9-12)23(26)27/h4-9,18H,3,10H2,1-2H3
InChIKeyAISJENGCVZPFMW-UHFFFAOYSA-N
XLogP3.68
TPSA115.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.68
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 (5R)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 641896
ethyl 7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
diethyl 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1345915
ethyl (5R)-5-(3-bromophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1224705
ethyl 5-(3,4-dichlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 134123979
ethyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1249530
ethyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1249531
ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258414
ethyl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1350001
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5335998
ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126188878
ethyl (2Z)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343867

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2851679) is ethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SCC(=O)N2C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of ethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is AISJENGCVZPFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S/c1-3-28-19(25)17-11(2)21-20-22(16(24)10-30-20)18(17)15-8-7-14(29-15)12-5-4-6-13(9-12)23(26)27/h4-9,18H,3,10H2,1-2H3.
What are the key properties of ethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 427.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2851679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).