2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide

C22H20N4O2S — CID 5344545

IUPAC2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccccc1)c1ccco1
InChIInChI=1S/C22H20N4O2S/c1-16(20-12-7-13-28-20)24-25-21(27)15-29-22-23-18-10-5-6-11-19(18)26(22)14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,25,27)/b24-16+
InChIKeyJWPQWDZJGIGVGY-LFVJCYFKSA-N
MW404.50 g/mol
LogP4.31
Rot. Bonds7

About 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide (PubChem CID 5344545) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide
PubChem CID5344545
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccccc1)c1ccco1
InChIInChI=1S/C22H20N4O2S/c1-16(20-12-7-13-28-20)24-25-21(27)15-29-22-23-18-10-5-6-11-19(18)26(22)14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,25,27)/b24-16+
InChIKeyJWPQWDZJGIGVGY-LFVJCYFKSA-N
XLogP4.31
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[1-(furan-2-yl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 687569
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 4310801
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 4195477
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 6002006
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 6082659
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135544865
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 7309454
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 135704394
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
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 5344448
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1-thiophen-2-ylethylideneamino)acetamide
CID 1243265

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide?
The IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide (CID 5344545) is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide?
The canonical SMILES for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide is C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccccc1)c1ccco1.
What is the InChIKey of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide?
The InChIKey is JWPQWDZJGIGVGY-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-16(20-12-7-13-28-20)24-25-21(27)15-29-22-23-18-10-5-6-11-19(18)26(22)14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,25,27)/b24-16+.
What are the key properties of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide?
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide has a molecular weight of 404.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide is sourced from PubChem (CID 5344545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).