N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide

C24H22N4O2S — CID 135437796

IUPACN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(Cn2c(SCC(=O)N/N=C/c3ccc(O)cc3)nc3ccccc32)cc1
InChIInChI=1S/C24H22N4O2S/c1-17-6-8-19(9-7-17)15-28-22-5-3-2-4-21(22)26-24(28)31-16-23(30)27-25-14-18-10-12-20(29)13-11-18/h2-14,29H,15-16H2,1H3,(H,27,30)/b25-14+
InChIKeyLNTVWEAXXONLBQ-AFUMVMLFSA-N
MW430.53 g/mol
LogP4.34
Rot. Bonds7

About N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 135437796) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
PubChem CID135437796
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(Cn2c(SCC(=O)N/N=C/c3ccc(O)cc3)nc3ccccc32)cc1
InChIInChI=1S/C24H22N4O2S/c1-17-6-8-19(9-7-17)15-28-22-5-3-2-4-21(22)26-24(28)31-16-23(30)27-25-14-18-10-12-20(29)13-11-18/h2-14,29H,15-16H2,1H3,(H,27,30)/b25-14+
InChIKeyLNTVWEAXXONLBQ-AFUMVMLFSA-N
XLogP4.34
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide (CID 135437796) is N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide is Cc1ccc(Cn2c(SCC(=O)N/N=C/c3ccc(O)cc3)nc3ccccc32)cc1.
What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is LNTVWEAXXONLBQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-17-6-8-19(9-7-17)15-28-22-5-3-2-4-21(22)26-24(28)31-16-23(30)27-25-14-18-10-12-20(29)13-11-18/h2-14,29H,15-16H2,1H3,(H,27,30)/b25-14+.
What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide?
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 430.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 135437796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).