2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

C16H19ClN4O6S — CID 135573350

IUPAC2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCOc1cc(/C=N/N=C(N)NO)c(Cl)cc1O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H11ClN4O3.C7H8O3S/c1-17-8-2-5(6(10)3-7(8)15)4-12-13-9(11)14-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,15-16H,1H3,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-4+;
InChIKeyODIDSMOFECOYSU-AQCBZIOHSA-N
MW430.87 g/mol
LogP1.92
Rot. Bonds4

About 2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 135573350) has the molecular formula C16H19ClN4O6S and a molecular weight of 430.87 g/mol. Its IUPAC name is 2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID135573350
Molecular FormulaC16H19ClN4O6S
Molecular Weight430.87 g/mol
Exact Mass430.07
IUPAC Name2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCOc1cc(/C=N/N=C(N)NO)c(Cl)cc1O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H11ClN4O3.C7H8O3S/c1-17-8-2-5(6(10)3-7(8)15)4-12-13-9(11)14-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,15-16H,1H3,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-4+;
InChIKeyODIDSMOFECOYSU-AQCBZIOHSA-N
XLogP1.92
TPSA166.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024372
1-hydroxy-2-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 10157572
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982891
1-hydroxy-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 137091187
1-hydroxy-2-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 172940204
2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173023876
2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982832
2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85326105
4-methylbenzenesulfonic acid;2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine
CID 158713821
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
2-[(E)-(2,5-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982818
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 135573350) is 2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is COc1cc(/C=N/N=C(N)NO)c(Cl)cc1O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is ODIDSMOFECOYSU-AQCBZIOHSA-N. The full InChI is InChI=1S/C9H11ClN4O3.C7H8O3S/c1-17-8-2-5(6(10)3-7(8)15)4-12-13-9(11)14-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,15-16H,1H3,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-4+;.
What are the key properties of 2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 430.87 g/mol, XLogP of 1.92, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 135573350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).