[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

C21H18N4O3S — CID 94844792

IUPAC[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=N\Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H18N4O3S/c1-15-10-12-17(13-11-15)29(26,27)28-20-9-5-2-6-16(20)14-22-25-21-23-18-7-3-4-8-19(18)24-21/h2-14H,1H3,(H2,23,24,25)/b22-14-
InChIKeyPWRBVDDWAFHWPF-HMAPJEAMSA-N
MW406.47 g/mol
LogP4.09
Rot. Bonds6

About [2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 94844792) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is [2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID94844792
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=N\Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H18N4O3S/c1-15-10-12-17(13-11-15)29(26,27)28-20-9-5-2-6-16(20)14-22-25-21-23-18-7-3-4-8-19(18)24-21/h2-14H,1H3,(H2,23,24,25)/b22-14-
InChIKeyPWRBVDDWAFHWPF-HMAPJEAMSA-N
XLogP4.09
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze [2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(4-methylphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 14088787
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110512019
[3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate
CID 94844790
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
[2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 124529730
N-[(4,8-dimethoxynaphthalen-1-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 3712194
N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 21370288
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 21370286
[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 78614107
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031902
2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697070

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 94844792) is [2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N\Nc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of [2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is PWRBVDDWAFHWPF-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-15-10-12-17(13-11-15)29(26,27)28-20-9-5-2-6-16(20)14-22-25-21-23-18-7-3-4-8-19(18)24-21/h2-14H,1H3,(H2,23,24,25)/b22-14-.
What are the key properties of [2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 406.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 94844792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).