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

C25H24N4O3S — CID 1354661

IUPAC2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(C=NNC(=O)CSc2nc3ccccc3n2Cc2ccccc2)c1OC
InChIInChI=1S/C25H24N4O3S/c1-31-22-14-8-11-19(24(22)32-2)15-26-28-23(30)17-33-25-27-20-12-6-7-13-21(20)29(25)16-18-9-4-3-5-10-18/h3-15H,16-17H2,1-2H3,(H,28,30)
InChIKeyPHYYLRFWYBSGHU-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.34
Rot. Bonds9

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

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 1354661) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID1354661
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(C=NNC(=O)CSc2nc3ccccc3n2Cc2ccccc2)c1OC
InChIInChI=1S/C25H24N4O3S/c1-31-22-14-8-11-19(24(22)32-2)15-26-28-23(30)17-33-25-27-20-12-6-7-13-21(20)29(25)16-18-9-4-3-5-10-18/h3-15H,16-17H2,1-2H3,(H,28,30)
InChIKeyPHYYLRFWYBSGHU-UHFFFAOYSA-N
XLogP4.34
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
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-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1387583
2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1051289
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135544865
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 1417747
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-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6006785
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1387858
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 5344448
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3362860
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 5445926
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 2875233

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide (CID 1354661) is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide is COc1cccc(C=NNC(=O)CSc2nc3ccccc3n2Cc2ccccc2)c1OC.
What is the InChIKey of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is PHYYLRFWYBSGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-31-22-14-8-11-19(24(22)32-2)15-26-28-23(30)17-33-25-27-20-12-6-7-13-21(20)29(25)16-18-9-4-3-5-10-18/h3-15H,16-17H2,1-2H3,(H,28,30).
What are the key properties of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide?
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 460.56 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1354661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).