ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate

C22H22N6O6S — CID 18574962

IUPACethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc([N+](=O)[O-])cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1
InChIInChI=1S/C22H22N6O6S/c1-2-33-22(30)26-11-9-25(10-12-26)17(14-5-7-15(8-6-14)28(31)32)18-20(29)27-21(35-18)23-19(24-27)16-4-3-13-34-16/h3-8,13,17,29H,2,9-12H2,1H3
InChIKeyGLXDREYUMNMMNU-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.53
Rot. Bonds6

About ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate

ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate (PubChem CID 18574962) has the molecular formula C22H22N6O6S and a molecular weight of 498.52 g/mol. Its IUPAC name is ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate
PubChem CID18574962
Molecular FormulaC22H22N6O6S
Molecular Weight498.52 g/mol
Exact Mass498.13
IUPAC Nameethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc([N+](=O)[O-])cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1
InChIInChI=1S/C22H22N6O6S/c1-2-33-22(30)26-11-9-25(10-12-26)17(14-5-7-15(8-6-14)28(31)32)18-20(29)27-21(35-18)23-19(24-27)16-4-3-13-34-16/h3-8,13,17,29H,2,9-12H2,1H3
InChIKeyGLXDREYUMNMMNU-UHFFFAOYSA-N
XLogP3.53
TPSA139.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate (CID 18574962) is ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccc([N+](=O)[O-])cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1.
What is the InChIKey of ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is GLXDREYUMNMMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O6S/c1-2-33-22(30)26-11-9-25(10-12-26)17(14-5-7-15(8-6-14)28(31)32)18-20(29)27-21(35-18)23-19(24-27)16-4-3-13-34-16/h3-8,13,17,29H,2,9-12H2,1H3.
What are the key properties of ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 498.52 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 18574962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).