2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide

C25H24N4O2S — CID 4310801

IUPAC2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
SMILESCCC(=NNC(=O)CSc1nc2ccccc2n1Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C25H24N4O2S/c1-2-21(19-12-14-20(30)15-13-19)27-28-24(31)17-32-25-26-22-10-6-7-11-23(22)29(25)16-18-8-4-3-5-9-18/h3-15,30H,2,16-17H2,1H3,(H,28,31)
InChIKeyQEUJTMYUARFVGZ-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.81
Rot. Bonds8

About 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide (PubChem CID 4310801) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
PubChem CID4310801
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
SMILESCCC(=NNC(=O)CSc1nc2ccccc2n1Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C25H24N4O2S/c1-2-21(19-12-14-20(30)15-13-19)27-28-24(31)17-32-25-26-22-10-6-7-11-23(22)29(25)16-18-8-4-3-5-9-18/h3-15,30H,2,16-17H2,1H3,(H,28,31)
InChIKeyQEUJTMYUARFVGZ-UHFFFAOYSA-N
XLogP4.81
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 135704394
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 4195477
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide
CID 5344545
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 6002006
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 7309454
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 2875233
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135628104
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135544865
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135598997
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 5344448
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 1414560
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 1417747

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide?
The IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide (CID 4310801) is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide.
What is the SMILES notation for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide?
The canonical SMILES for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide is CCC(=NNC(=O)CSc1nc2ccccc2n1Cc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide?
The InChIKey is QEUJTMYUARFVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-2-21(19-12-14-20(30)15-13-19)27-28-24(31)17-32-25-26-22-10-6-7-11-23(22)29(25)16-18-8-4-3-5-9-18/h3-15,30H,2,16-17H2,1H3,(H,28,31).
What are the key properties of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide?
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide has a molecular weight of 444.56 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide is sourced from PubChem (CID 4310801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).