4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid

C23H18N4O3S — CID 6004796

IUPAC4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N\NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C23H18N4O3S/c28-21(27-24-13-15-5-11-18(12-6-15)22(29)30)17-9-7-16(8-10-17)14-31-23-25-19-3-1-2-4-20(19)26-23/h1-13H,14H2,(H,25,26)(H,27,28)(H,29,30)/b24-13-
InChIKeyAWCTWJCAVPSPPQ-CFRMEGHHSA-N
MW430.49 g/mol
LogP4.32
Rot. Bonds7

About 4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid

4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6004796) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6004796
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N\NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C23H18N4O3S/c28-21(27-24-13-15-5-11-18(12-6-15)22(29)30)17-9-7-16(8-10-17)14-31-23-25-19-3-1-2-4-20(19)26-23/h1-13H,14H2,(H,25,26)(H,27,28)(H,29,30)/b24-13-
InChIKeyAWCTWJCAVPSPPQ-CFRMEGHHSA-N
XLogP4.32
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(benzylideneamino)benzamide
CID 4033164
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 3555327
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 4675457
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135558333
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865120
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide
CID 46472312
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide
CID 3459224
4-[(1H-benzimidazol-2-ylamino)methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 71594333
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 24542842
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide
CID 6520130
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-phenoxyethyl)benzamide
CID 27758091

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid (CID 6004796) is 4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=N\NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of 4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is AWCTWJCAVPSPPQ-CFRMEGHHSA-N. The full InChI is InChI=1S/C23H18N4O3S/c28-21(27-24-13-15-5-11-18(12-6-15)22(29)30)17-9-7-16(8-10-17)14-31-23-25-19-3-1-2-4-20(19)26-23/h1-13H,14H2,(H,25,26)(H,27,28)(H,29,30)/b24-13-.
What are the key properties of 4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid?
4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 430.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6004796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).