2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide

C23H19BrN4OS — CID 5344448

IUPAC2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4OS/c24-19-12-10-17(11-13-19)14-25-27-22(29)16-30-23-26-20-8-4-5-9-21(20)28(23)15-18-6-2-1-3-7-18/h1-14H,15-16H2,(H,27,29)/b25-14+
InChIKeyXWOGMVRLSSZGPI-AFUMVMLFSA-N
MW479.40 g/mol
LogP5.09
Rot. Bonds7

About 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide (PubChem CID 5344448) has the molecular formula C23H19BrN4OS and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
PubChem CID5344448
Molecular FormulaC23H19BrN4OS
Molecular Weight479.40 g/mol
Exact Mass478.05
IUPAC Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4OS/c24-19-12-10-17(11-13-19)14-25-27-22(29)16-30-23-26-20-8-4-5-9-21(20)28(23)15-18-6-2-1-3-7-18/h1-14H,15-16H2,(H,27,29)/b25-14+
InChIKeyXWOGMVRLSSZGPI-AFUMVMLFSA-N
XLogP5.09
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.09
H-Bond Donors ≤ 51
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-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 1414560
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135598997
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 1417747
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135544865
2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4227291
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3127178
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 3717247
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136750584
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 2875233
2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1051289
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 1354661
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1387583

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide (CID 5344448) is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide?
The InChIKey is XWOGMVRLSSZGPI-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H19BrN4OS/c24-19-12-10-17(11-13-19)14-25-27-22(29)16-30-23-26-20-8-4-5-9-21(20)28(23)15-18-6-2-1-3-7-18/h1-14H,15-16H2,(H,27,29)/b25-14+.
What are the key properties of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide?
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide has a molecular weight of 479.40 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide is sourced from PubChem (CID 5344448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).