2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C25H22N4O4S — CID 1051289

IUPAC2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=NNC(=O)CSc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C25H22N4O4S/c30-23(28-26-14-19-10-4-7-13-22(19)33-16-24(31)32)17-34-25-27-20-11-5-6-12-21(20)29(25)15-18-8-2-1-3-9-18/h1-14H,15-17H2,(H,28,30)(H,31,32)
InChIKeyHMYKUBNQYXUKJG-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.79
Rot. Bonds10

About 2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 1051289) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID1051289
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=NNC(=O)CSc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C25H22N4O4S/c30-23(28-26-14-19-10-4-7-13-22(19)33-16-24(31)32)17-34-25-27-20-11-5-6-12-21(20)29(25)15-18-8-2-1-3-9-18/h1-14H,15-17H2,(H,28,30)(H,31,32)
InChIKeyHMYKUBNQYXUKJG-UHFFFAOYSA-N
XLogP3.79
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 1354661
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 1417747
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1387583
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 3717247
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 1414560
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 5344448
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135544865
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3127178
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136750584
N-[(2-ethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354019
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 2875233
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135598997

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 1051289) is 2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C=NNC(=O)CSc1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is HMYKUBNQYXUKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c30-23(28-26-14-19-10-4-7-13-22(19)33-16-24(31)32)17-34-25-27-20-11-5-6-12-21(20)29(25)15-18-8-2-1-3-9-18/h1-14H,15-17H2,(H,28,30)(H,31,32).
What are the key properties of 2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 474.54 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 1051289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).