2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide

C17H15BrN4O2S — CID 5031329

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
SMILESCC(Sc1nc2ccccc2[nH]1)C(=O)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C17H15BrN4O2S/c1-10(25-17-20-13-4-2-3-5-14(13)21-17)16(24)22-19-9-11-8-12(18)6-7-15(11)23/h2-10,23H,1H3,(H,20,21)(H,22,24)
InChIKeyWILMXUAKQKGGCC-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.66
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 5031329) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID5031329
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.30 g/mol
Exact Mass418.01
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
SMILESCC(Sc1nc2ccccc2[nH]1)C(=O)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C17H15BrN4O2S/c1-10(25-17-20-13-4-2-3-5-14(13)21-17)16(24)22-19-9-11-8-12(18)6-7-15(11)23/h2-10,23H,1H3,(H,20,21)(H,22,24)
InChIKeyWILMXUAKQKGGCC-UHFFFAOYSA-N
XLogP3.66
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide
CID 135642239
(E)-2-(1H-Benzo[d]imidazol-2-ylthio)-N'-(5-bromo-2-hydroxybenzylidene)propanehydrazide
CID 135496218
2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol
CID 3693385
2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol
CID 715148
2-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 46203766
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(phenylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 136264074
2-[(1-benzyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]acetohydrazide
CID 135465437
2-[(1-benzyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135473346
(E)-N'-(3,5-dibromo-2-hydroxybenzylidene)-2-((1-methyl-1H-benzo[d]imidazol-2-yl)thio)acetohydrazide
CID 135628836
(Z)-2-((2-(1H-benzo[d]imidazol-2-yl)hydrazono)methyl)-4-bromophenol
CID 135754098
N-[(Z)-(3,5-dibromo-2-hydroxy-phenyl)methyleneamino]-2-(1-methylbenzimidazol-2-yl)sulfanyl-acetamide
CID 136757749
2-(1H-benzimidazol-2-ylsulfanyl)-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135506063

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide (CID 5031329) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide is CC(Sc1nc2ccccc2[nH]1)C(=O)NN=Cc1cc(Br)ccc1O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is WILMXUAKQKGGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c1-10(25-17-20-13-4-2-3-5-14(13)21-17)16(24)22-19-9-11-8-12(18)6-7-15(11)23/h2-10,23H,1H3,(H,20,21)(H,22,24).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 419.30 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 5031329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).