2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide)

C26H24N6O6S2 — CID 139060439

IUPAC2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide)
SMILESNNC(=O)c1ccncc1.NNC(=O)c1ccncc1.O=C(O)c1ccccc1SSc1ccccc1C(=O)O
InChIInChI=1S/C14H10O4S2.2C6H7N3O/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;2*7-9-6(10)5-1-3-8-4-2-5/h1-8H,(H,15,16)(H,17,18);2*1-4H,7H2,(H,9,10)
InChIKeyXSSVEHUNZMNMLH-UHFFFAOYSA-N
MW580.65 g/mol
LogP3.25
Rot. Bonds7

About 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide)

2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide) (PubChem CID 139060439) has the molecular formula C26H24N6O6S2 and a molecular weight of 580.65 g/mol. Its IUPAC name is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide).

Molecular Properties

Compound Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide)
PubChem CID139060439
Molecular FormulaC26H24N6O6S2
Molecular Weight580.65 g/mol
Exact Mass580.12
IUPAC Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide)
SMILESNNC(=O)c1ccncc1.NNC(=O)c1ccncc1.O=C(O)c1ccccc1SSc1ccccc1C(=O)O
InChIInChI=1S/C14H10O4S2.2C6H7N3O/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;2*7-9-6(10)5-1-3-8-4-2-5/h1-8H,(H,15,16)(H,17,18);2*1-4H,7H2,(H,9,10)
InChIKeyXSSVEHUNZMNMLH-UHFFFAOYSA-N
XLogP3.25
TPSA210.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 53.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide)?
The IUPAC name of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide) (CID 139060439) is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide).
What is the SMILES notation for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide)?
The canonical SMILES for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide) is NNC(=O)c1ccncc1.NNC(=O)c1ccncc1.O=C(O)c1ccccc1SSc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide)?
The InChIKey is XSSVEHUNZMNMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S2.2C6H7N3O/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;2*7-9-6(10)5-1-3-8-4-2-5/h1-8H,(H,15,16)(H,17,18);2*1-4H,7H2,(H,9,10).
What are the key properties of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide)?
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide) has a molecular weight of 580.65 g/mol, XLogP of 3.25, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;bis(pyridine-4-carbohydrazide) is sourced from PubChem (CID 139060439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).