N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide

C23H18N4O4S — CID 2088527

IUPACN'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2c(c1)OCO2)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H18N4O4S/c28-21(26-27-22(29)16-9-10-19-20(11-16)31-13-30-19)15-7-5-14(6-8-15)12-32-23-24-17-3-1-2-4-18(17)25-23/h1-11H,12-13H2,(H,24,25)(H,26,28)(H,27,29)
InChIKeyCGXILWFGXGVUQV-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.66
Rot. Bonds5

About N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide

N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 2088527) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID2088527
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC NameN'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2c(c1)OCO2)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H18N4O4S/c28-21(26-27-22(29)16-9-10-19-20(11-16)31-13-30-19)15-7-5-14(6-8-15)12-32-23-24-17-3-1-2-4-18(17)25-23/h1-11H,12-13H2,(H,24,25)(H,26,28)(H,27,29)
InChIKeyCGXILWFGXGVUQV-UHFFFAOYSA-N
XLogP3.66
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
CID 29410900
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 3555327
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]oxolane-2-carbohydrazide
CID 42905169
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-6-oxo-1H-pyridazine-3-carbohydrazide
CID 29410898
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide
CID 46472312
4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
CID 29410939
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide
CID 18287085
N-[2-[2-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 24647425
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(cyclohex-3-ene-1-carbonyl)benzohydrazide
CID 24513951
N-[4-[2-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46525583
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-4-ethylthiadiazole-5-carbohydrazide
CID 29411110

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide (CID 2088527) is N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide is O=C(NNC(=O)c1ccc2c(c1)OCO2)c1ccc(CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is CGXILWFGXGVUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c28-21(26-27-22(29)16-9-10-19-20(11-16)31-13-30-19)15-7-5-14(6-8-15)12-32-23-24-17-3-1-2-4-18(17)25-23/h1-11H,12-13H2,(H,24,25)(H,26,28)(H,27,29).
What are the key properties of N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 446.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 2088527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).