4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide

C24H20N4O3S — CID 3555327

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1ccc2c(c1)OCCO2)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H20N4O3S/c29-23(28-25-14-17-7-10-21-22(13-17)31-12-11-30-21)18-8-5-16(6-9-18)15-32-24-26-19-3-1-2-4-20(19)27-24/h1-10,13-14H,11-12,15H2,(H,26,27)(H,28,29)
InChIKeyZAYSZANJUIKNHG-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.39
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide (PubChem CID 3555327) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
PubChem CID3555327
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1ccc2c(c1)OCCO2)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H20N4O3S/c29-23(28-25-14-17-7-10-21-22(13-17)31-12-11-30-21)18-8-5-16(6-9-18)15-32-24-26-19-3-1-2-4-20(19)27-24/h1-10,13-14H,11-12,15H2,(H,26,27)(H,28,29)
InChIKeyZAYSZANJUIKNHG-UHFFFAOYSA-N
XLogP4.39
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.39
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'}

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(benzylideneamino)benzamide
CID 4033164
4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
CID 6004796
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 2088527
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 4675457
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2306297
4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2643480
3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide
CID 5412877
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide
CID 46559415
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide
CID 3459224
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide (CID 3555327) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide is O=C(NN=Cc1ccc2c(c1)OCCO2)c1ccc(CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide?
The InChIKey is ZAYSZANJUIKNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c29-23(28-25-14-17-7-10-21-22(13-17)31-12-11-30-21)18-8-5-16(6-9-18)15-32-24-26-19-3-1-2-4-20(19)27-24/h1-10,13-14H,11-12,15H2,(H,26,27)(H,28,29).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide has a molecular weight of 444.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide is sourced from PubChem (CID 3555327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).