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

C21H18N4O3S — CID 29410900

IUPACN'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)o1
InChIInChI=1S/C21H18N4O3S/c1-13-6-11-18(28-13)20(27)25-24-19(26)15-9-7-14(8-10-15)12-29-21-22-16-4-2-3-5-17(16)23-21/h2-11H,12H2,1H3,(H,22,23)(H,24,26)(H,25,27)
InChIKeyOJFPKDFGCCNQLI-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.83
Rot. Bonds5

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

N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide (PubChem CID 29410900) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
PubChem CID29410900
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)o1
InChIInChI=1S/C21H18N4O3S/c1-13-6-11-18(28-13)20(27)25-24-19(26)15-9-7-14(8-10-15)12-29-21-22-16-4-2-3-5-17(16)23-21/h2-11H,12H2,1H3,(H,22,23)(H,24,26)(H,25,27)
InChIKeyOJFPKDFGCCNQLI-UHFFFAOYSA-N
XLogP3.83
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-1,3-benzodioxole-5-carbohydrazide
CID 2088527
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]-6-oxo-1H-pyridazine-3-carbohydrazide
CID 29410898
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide
CID 2513761
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide
CID 46472312
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]oxolane-2-carbohydrazide
CID 42905169
N-[4-[2-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46525583
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
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-4-ethylthiadiazole-5-carbohydrazide
CID 29411110
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 24542842

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide?
The IUPAC name of N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide (CID 29410900) is N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide.
What is the SMILES notation for N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide?
The canonical SMILES for N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide is Cc1ccc(C(=O)NNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)o1.
What is the InChIKey of N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide?
The InChIKey is OJFPKDFGCCNQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13-6-11-18(28-13)20(27)25-24-19(26)15-9-7-14(8-10-15)12-29-21-22-16-4-2-3-5-17(16)23-21/h2-11H,12H2,1H3,(H,22,23)(H,24,26)(H,25,27).
What are the key properties of N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide?
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide has a molecular weight of 406.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide is sourced from PubChem (CID 29410900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).