2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide

C23H19BrN4O2S — CID 135465437

IUPAC2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C23H19BrN4O2S/c24-18-10-11-21(29)17(12-18)13-25-27-22(30)15-31-23-26-19-8-4-5-9-20(19)28(23)14-16-6-2-1-3-7-16/h1-13,29H,14-15H2,(H,27,30)/b25-13+
InChIKeyCFSMKZOUJMPSNE-DHRITJCHSA-N
MW495.40 g/mol
LogP4.80
Rot. Bonds7

About 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135465437) has the molecular formula C23H19BrN4O2S and a molecular weight of 495.40 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135465437
Molecular FormulaC23H19BrN4O2S
Molecular Weight495.40 g/mol
Exact Mass494.04
IUPAC Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C23H19BrN4O2S/c24-18-10-11-21(29)17(12-18)13-25-27-22(30)15-31-23-26-19-8-4-5-9-20(19)28(23)14-16-6-2-1-3-7-16/h1-13,29H,14-15H2,(H,27,30)/b25-13+
InChIKeyCFSMKZOUJMPSNE-DHRITJCHSA-N
XLogP4.80
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 135465437) is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is CFSMKZOUJMPSNE-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19BrN4O2S/c24-18-10-11-21(29)17(12-18)13-25-27-22(30)15-31-23-26-19-8-4-5-9-20(19)28(23)14-16-6-2-1-3-7-16/h1-13,29H,14-15H2,(H,27,30)/b25-13+.
What are the key properties of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 495.40 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 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)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135465437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).