2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

C15H16Cl2N4O5S — CID 135510077

IUPAC2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C/c1cc(Cl)cc(Cl)c1O)NO
InChIInChI=1S/C8H8Cl2N4O2.C7H8O3S/c9-5-1-4(7(15)6(10)2-5)3-12-13-8(11)14-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,15-16H,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-3-;
InChIKeyYRBHFSQIQPAZII-RZDFXPFOSA-N
MW435.29 g/mol
LogP2.57
Rot. Bonds3

About 2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 135510077) has the molecular formula C15H16Cl2N4O5S and a molecular weight of 435.29 g/mol. Its IUPAC name is 2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID135510077
Molecular FormulaC15H16Cl2N4O5S
Molecular Weight435.29 g/mol
Exact Mass434.02
IUPAC Name2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C/c1cc(Cl)cc(Cl)c1O)NO
InChIInChI=1S/C8H8Cl2N4O2.C7H8O3S/c9-5-1-4(7(15)6(10)2-5)3-12-13-8(11)14-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,15-16H,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-3-;
InChIKeyYRBHFSQIQPAZII-RZDFXPFOSA-N
XLogP2.57
TPSA157.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 135510077) is 2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C/c1cc(Cl)cc(Cl)c1O)NO.
What is the InChIKey of 2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is YRBHFSQIQPAZII-RZDFXPFOSA-N. The full InChI is InChI=1S/C8H8Cl2N4O2.C7H8O3S/c9-5-1-4(7(15)6(10)2-5)3-12-13-8(11)14-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,15-16H,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-3-;.
What are the key properties of 2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 435.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 135510077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).