ethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride

C19H20ClN5O6S — CID 45263509

IUPACethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2c1.Cl
InChIInChI=1S/C19H19N5O6S.ClH/c1-4-30-19(25)14-6-8-18-20-10-16(23(18)12-14)11-21-22(3)31(28,29)17-9-15(24(26)27)7-5-13(17)2;/h5-12H,4H2,1-3H3;1H/b21-11+;
InChIKeyOGCAJZYPDVQCGJ-YUZSSDIYSA-N
MW481.92 g/mol
LogP2.80
Rot. Bonds7

About ethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride

ethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride (PubChem CID 45263509) has the molecular formula C19H20ClN5O6S and a molecular weight of 481.92 g/mol. Its IUPAC name is ethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride
PubChem CID45263509
Molecular FormulaC19H20ClN5O6S
Molecular Weight481.92 g/mol
Exact Mass481.08
IUPAC Nameethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2c1.Cl
InChIInChI=1S/C19H19N5O6S.ClH/c1-4-30-19(25)14-6-8-18-20-10-16(23(18)12-14)11-21-22(3)31(28,29)17-9-15(24(26)27)7-5-13(17)2;/h5-12H,4H2,1-3H3;1H/b21-11+;
InChIKeyOGCAJZYPDVQCGJ-YUZSSDIYSA-N
XLogP2.80
TPSA136.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride (CID 45263509) is ethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride is CCOC(=O)c1ccc2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2c1.Cl.
What is the InChIKey of ethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride?
The InChIKey is OGCAJZYPDVQCGJ-YUZSSDIYSA-N. The full InChI is InChI=1S/C19H19N5O6S.ClH/c1-4-30-19(25)14-6-8-18-20-10-16(23(18)12-14)11-21-22(3)31(28,29)17-9-15(24(26)27)7-5-13(17)2;/h5-12H,4H2,1-3H3;1H/b21-11+;.
What are the key properties of ethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride?
ethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride has a molecular weight of 481.92 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]imidazo[1,2-a]pyridine-6-carboxylate;hydrochloride is sourced from PubChem (CID 45263509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).