2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide

C17H15BrN4O2S — CID 5342499

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C17H15BrN4O2S/c1-24-15-7-6-12(18)8-11(15)9-19-22-16(23)10-25-17-20-13-4-2-3-5-14(13)21-17/h2-9H,10H2,1H3,(H,20,21)(H,22,23)/b19-9+
InChIKeyHSAOPAPAWNSBMI-DJKKODMXSA-N
MW419.30 g/mol
LogP3.58
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (PubChem CID 5342499) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
PubChem CID5342499
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.30 g/mol
Exact Mass418.01
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C17H15BrN4O2S/c1-24-15-7-6-12(18)8-11(15)9-19-22-16(23)10-25-17-20-13-4-2-3-5-14(13)21-17/h2-9H,10H2,1H3,(H,20,21)(H,22,23)/b19-9+
InChIKeyHSAOPAPAWNSBMI-DJKKODMXSA-N
XLogP3.58
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (CID 5342499) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is COc1ccc(Br)cc1/C=N/NC(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is HSAOPAPAWNSBMI-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c1-24-15-7-6-12(18)8-11(15)9-19-22-16(23)10-25-17-20-13-4-2-3-5-14(13)21-17/h2-9H,10H2,1H3,(H,20,21)(H,22,23)/b19-9+.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 419.30 g/mol, XLogP of 3.58, 6 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)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5342499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).