2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide

C23H19ClN4O2S — CID 46300445

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccccc1OCc1ccccc1Cl
InChIInChI=1S/C23H19ClN4O2S/c24-18-9-3-1-8-17(18)14-30-21-12-6-2-7-16(21)13-25-28-22(29)15-31-23-26-19-10-4-5-11-20(19)27-23/h1-13H,14-15H2,(H,26,27)(H,28,29)/b25-13+
InChIKeyJGQHQJLLGSTHPL-DHRITJCHSA-N
MW450.95 g/mol
LogP5.04
Rot. Bonds8

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 46300445) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID46300445
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccccc1OCc1ccccc1Cl
InChIInChI=1S/C23H19ClN4O2S/c24-18-9-3-1-8-17(18)14-30-21-12-6-2-7-16(21)13-25-28-22(29)15-31-23-26-19-10-4-5-11-20(19)27-23/h1-13H,14-15H2,(H,26,27)(H,28,29)/b25-13+
InChIKeyJGQHQJLLGSTHPL-DHRITJCHSA-N
XLogP5.04
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300550
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1365966
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 1363976
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300595
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 21370286
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 696957
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-iodophenyl)methylideneamino]acetamide
CID 1202097
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 46300582
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300424
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136786937
2-(1H-benzimidazol-2-ylsulfanyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1242863
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 39757015

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 46300445) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccccc1OCc1ccccc1Cl.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is JGQHQJLLGSTHPL-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c24-18-9-3-1-8-17(18)14-30-21-12-6-2-7-16(21)13-25-28-22(29)15-31-23-26-19-10-4-5-11-20(19)27-23/h1-13H,14-15H2,(H,26,27)(H,28,29)/b25-13+.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 450.95 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 46300445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).