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

C21H17N3O6S — CID 50987994

IUPACethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O6S/c1-3-29-20(26)17-12(2)22-21-23(18(17)13-6-4-7-14(10-13)24(27)28)19(25)16(31-21)11-15-8-5-9-30-15/h4-11,18H,3H2,1-2H3/b16-11+
InChIKeyZSEARIISKXNDIG-LFIBNONCSA-N
MW439.45 g/mol
LogP2.30
Rot. Bonds5

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

ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 50987994) has the molecular formula C21H17N3O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID50987994
Molecular FormulaC21H17N3O6S
Molecular Weight439.45 g/mol
Exact Mass439.08
IUPAC Nameethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O6S/c1-3-29-20(26)17-12(2)22-21-23(18(17)13-6-4-7-14(10-13)24(27)28)19(25)16(31-21)11-15-8-5-9-30-15/h4-11,18H,3H2,1-2H3/b16-11+
InChIKeyZSEARIISKXNDIG-LFIBNONCSA-N
XLogP2.30
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21235754
ethyl 7-methyl-5-(3-nitrophenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2872769
ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256676
ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50874311
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 (2E)-5-(4-bromophenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50874296
ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441594
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,5R)-5-(3-ethoxy-4-methoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6547805
ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441794
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 50987994) is ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZSEARIISKXNDIG-LFIBNONCSA-N. The full InChI is InChI=1S/C21H17N3O6S/c1-3-29-20(26)17-12(2)22-21-23(18(17)13-6-4-7-14(10-13)24(27)28)19(25)16(31-21)11-15-8-5-9-30-15/h4-11,18H,3H2,1-2H3/b16-11+.
What are the key properties of ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 50987994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).