N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

C19H20N4O3S — CID 135845988

IUPACN-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCOc1cc(/C(C)=N\NC(=O)CSc2nc3ccccc3n2C)ccc1O
InChIInChI=1S/C19H20N4O3S/c1-12(13-8-9-16(24)17(10-13)26-3)21-22-18(25)11-27-19-20-14-6-4-5-7-15(14)23(19)2/h4-10,24H,11H2,1-3H3,(H,22,25)/b21-12-
InChIKeyMMGDPFWGFVWVIB-MTJSOVHGSA-N
MW384.46 g/mol
LogP2.92
Rot. Bonds6

About N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 135845988) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID135845988
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCOc1cc(/C(C)=N\NC(=O)CSc2nc3ccccc3n2C)ccc1O
InChIInChI=1S/C19H20N4O3S/c1-12(13-8-9-16(24)17(10-13)26-3)21-22-18(25)11-27-19-20-14-6-4-5-7-15(14)23(19)2/h4-10,24H,11H2,1-3H3,(H,22,25)/b21-12-
InChIKeyMMGDPFWGFVWVIB-MTJSOVHGSA-N
XLogP2.92
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-6-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
CID 715201
2-(1H-benzimidazol-2-ylsulfanyl)-N'-[(1E)-1-(4-hydroxy-3-methoxyphenyl)ethylidene]acetohydrazide
CID 135642403
2-(3,4-Dimethoxy-phenyl)-2,3-dihydro-1-thia-4a,9-diaza-fluoren-4-one
CID 2898231
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 5344463
(2-{(E)-[({[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]thio}acetyl)hydrazono]methyl}phenoxy)acetic acid
CID 9558461
2-Methoxy-4-(1,2,3,4-tetrahydro-[1,2,4]triazino[4,5-a]benzimidazol-1-yl)phenol
CID 60165524
2-[(1-ethyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]acetohydrazide
CID 135517139
2-[(4-hydroxy-3-methoxyphenyl)methylene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
CID 668009
(E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one
CID 5346526
2-(allylthio)-1-[3-(3,4-dimethoxyphenyl)acryloyl]-1H-benzimidazole
CID 5737667
1-[3-(3,4-dimethoxyphenyl)acryloyl]-2-(ethylsulfanyl)-1H-benzimidazole
CID 7285210
[2-(3,4-Dimethoxy-benzyl)-benzoimidazol-1-yl]-acetic acid [1-(3,4-dimethoxy-phenyl)-meth-(E)-ylidene]-hydrazide
CID 9632744

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (CID 135845988) is N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is COc1cc(/C(C)=N\NC(=O)CSc2nc3ccccc3n2C)ccc1O.
What is the InChIKey of N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is MMGDPFWGFVWVIB-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-12(13-8-9-16(24)17(10-13)26-3)21-22-18(25)11-27-19-20-14-6-4-5-7-15(14)23(19)2/h4-10,24H,11H2,1-3H3,(H,22,25)/b21-12-.
What are the key properties of N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 384.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 135845988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).