[3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate

C22H18N4O4S2 — CID 94844754

IUPAC[3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C\c1cccc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H18N4O4S2/c27-21(15-31-22-24-19-11-4-5-12-20(19)25-22)26-23-14-16-7-6-8-17(13-16)30-32(28,29)18-9-2-1-3-10-18/h1-14H,15H2,(H,24,25)(H,26,27)/b23-14-
InChIKeyZJMIEHGQSBIBPN-UCQKPKSFSA-N
MW466.54 g/mol
LogP3.57
Rot. Bonds8

About [3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate

[3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 94844754) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is [3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID94844754
Molecular FormulaC22H18N4O4S2
Molecular Weight466.54 g/mol
Exact Mass466.08
IUPAC Name[3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C\c1cccc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H18N4O4S2/c27-21(15-31-22-24-19-11-4-5-12-20(19)25-22)26-23-14-16-7-6-8-17(13-16)30-32(28,29)18-9-2-1-3-10-18/h1-14H,15H2,(H,24,25)(H,26,27)/b23-14-
InChIKeyZJMIEHGQSBIBPN-UCQKPKSFSA-N
XLogP3.57
TPSA113.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 39756899
[3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate
CID 94844790
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136786937
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865120
N-[(E)-benzylideneamino]-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 15576724
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 46300693
propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 46300570
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6864653
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(9-ethylcarbazol-3-yl)methylideneamino]acetamide
CID 1125274
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-iodophenyl)methylideneamino]acetamide
CID 1202097

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 94844754) is [3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate is O=C(CSc1nc2ccccc2[nH]1)N/N=C\c1cccc(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is ZJMIEHGQSBIBPN-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c27-21(15-31-22-24-19-11-4-5-12-20(19)25-22)26-23-14-16-7-6-8-17(13-16)30-32(28,29)18-9-2-1-3-10-18/h1-14H,15H2,(H,24,25)(H,26,27)/b23-14-.
What are the key properties of [3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
[3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 466.54 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 94844754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).