N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide

C17H17N4O2S+ — CID 135609448

IUPACN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
SMILESC[n+]1c(SCC(=O)N/N=C/c2ccc(O)cc2)[nH]c2ccccc21
InChIInChI=1S/C17H16N4O2S/c1-21-15-5-3-2-4-14(15)19-17(21)24-11-16(23)20-18-10-12-6-8-13(22)9-7-12/h2-10H,11H2,1H3,(H2,18,20,22,23)/p+1
InChIKeyMJUSZNFHHKQVFI-UHFFFAOYSA-O
MW341.42 g/mol
LogP1.94
Rot. Bonds5

About N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide (PubChem CID 135609448) has the molecular formula C17H17N4O2S+ and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
PubChem CID135609448
Molecular FormulaC17H17N4O2S+
Molecular Weight341.42 g/mol
Exact Mass341.11
IUPAC NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
SMILESC[n+]1c(SCC(=O)N/N=C/c2ccc(O)cc2)[nH]c2ccccc21
InChIInChI=1S/C17H16N4O2S/c1-21-15-5-3-2-4-14(15)19-17(21)24-11-16(23)20-18-10-12-6-8-13(22)9-7-12/h2-10H,11H2,1H3,(H2,18,20,22,23)/p+1
InChIKeyMJUSZNFHHKQVFI-UHFFFAOYSA-O
XLogP1.94
TPSA81.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3544867
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
CID 135632197
2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135615167
propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 46300570
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135632126
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865120
N,N'-bis[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide
CID 136704221
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 137276939
2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 3301678
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136786937
4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate
CID 1385625

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide (CID 135609448) is N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide is C[n+]1c(SCC(=O)N/N=C/c2ccc(O)cc2)[nH]c2ccccc21.
What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
The InChIKey is MJUSZNFHHKQVFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N4O2S/c1-21-15-5-3-2-4-14(15)19-17(21)24-11-16(23)20-18-10-12-6-8-13(22)9-7-12/h2-10H,11H2,1H3,(H2,18,20,22,23)/p+1.
What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide has a molecular weight of 341.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135609448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).