2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C27H22N4O2S — CID 2875233

IUPAC2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2n1Cc1ccccc1)NN=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C27H22N4O2S/c32-25-15-14-20-10-4-5-11-21(20)22(25)16-28-30-26(33)18-34-27-29-23-12-6-7-13-24(23)31(27)17-19-8-2-1-3-9-19/h1-16,32H,17-18H2,(H,30,33)
InChIKeyALDQLSJPFJYHJC-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.19
Rot. Bonds7

About 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 2875233) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
PubChem CID2875233
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2n1Cc1ccccc1)NN=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C27H22N4O2S/c32-25-15-14-20-10-4-5-11-21(20)22(25)16-28-30-26(33)18-34-27-29-23-12-6-7-13-24(23)31(27)17-19-8-2-1-3-9-19/h1-16,32H,17-18H2,(H,30,33)
InChIKeyALDQLSJPFJYHJC-UHFFFAOYSA-N
XLogP5.19
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.19
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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Related Compounds

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136750584
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 1414560
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 1417747
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 5344448
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 3717247
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135544865
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135598997
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 1354661
2-[2-[[[2-(1-benzylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1051289
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 4310801
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1387583
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3127178

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 2875233) is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2n1Cc1ccccc1)NN=Cc1c(O)ccc2ccccc12.
What is the InChIKey of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The InChIKey is ALDQLSJPFJYHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c32-25-15-14-20-10-4-5-11-21(20)22(25)16-28-30-26(33)18-34-27-29-23-12-6-7-13-24(23)31(27)17-19-8-2-1-3-9-19/h1-16,32H,17-18H2,(H,30,33).
What are the key properties of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 466.57 g/mol, XLogP of 5.19, 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-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 2875233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).