2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine

C26H20N2O4S2 — CID 139194961

IUPAC2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.O=C(O)c1ccccc1SSc1ccccc1C(=O)O
InChIInChI=1S/C14H10O4S2.C12H10N2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-8H,(H,15,16)(H,17,18);1-10H/b;2-1+
InChIKeyNHQKNQUDYSWPHX-WLHGVMLRSA-N
MW488.59 g/mol
LogP6.53
Rot. Bonds7

About 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine

2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 139194961) has the molecular formula C26H20N2O4S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID139194961
Molecular FormulaC26H20N2O4S2
Molecular Weight488.59 g/mol
Exact Mass488.09
IUPAC Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.O=C(O)c1ccccc1SSc1ccccc1C(=O)O
InChIInChI=1S/C14H10O4S2.C12H10N2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-8H,(H,15,16)(H,17,18);1-10H/b;2-1+
InChIKeyNHQKNQUDYSWPHX-WLHGVMLRSA-N
XLogP6.53
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 139194961) is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine is C(=C/c1ccncc1)\c1ccncc1.O=C(O)c1ccccc1SSc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is NHQKNQUDYSWPHX-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H10O4S2.C12H10N2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-8H,(H,15,16)(H,17,18);1-10H/b;2-1+.
What are the key properties of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 488.59 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 139194961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).