2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide

C25H24N4O4S — CID 135544865

IUPAC2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)cc(OC)c1O
InChIInChI=1S/C25H24N4O4S/c1-32-21-12-18(13-22(33-2)24(21)31)14-26-28-23(30)16-34-25-27-19-10-6-7-11-20(19)29(25)15-17-8-4-3-5-9-17/h3-14,31H,15-16H2,1-2H3,(H,28,30)/b26-14+
InChIKeyCWFVNMXTVSOGCE-VULFUBBASA-N
MW476.56 g/mol
LogP4.05
Rot. Bonds9

About 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 135544865) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID135544865
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)cc(OC)c1O
InChIInChI=1S/C25H24N4O4S/c1-32-21-12-18(13-22(33-2)24(21)31)14-26-28-23(30)16-34-25-27-19-10-6-7-11-20(19)29(25)15-17-8-4-3-5-9-17/h3-14,31H,15-16H2,1-2H3,(H,28,30)/b26-14+
InChIKeyCWFVNMXTVSOGCE-VULFUBBASA-N
XLogP4.05
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135558972
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3362860
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1387583
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136750584
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 135987751
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 1354661
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5450407
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-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6006785
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3127178
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-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (CID 135544865) is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)cc(OC)c1O.
What is the InChIKey of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is CWFVNMXTVSOGCE-VULFUBBASA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-32-21-12-18(13-22(33-2)24(21)31)14-26-28-23(30)16-34-25-27-19-10-6-7-11-20(19)29(25)15-17-8-4-3-5-9-17/h3-14,31H,15-16H2,1-2H3,(H,28,30)/b26-14+.
What are the key properties of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 476.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135544865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).