2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C19H20N4O3S — CID 135517139

IUPAC2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccc(O)c(OC)c2)nc2ccccc21
InChIInChI=1S/C19H20N4O3S/c1-3-23-15-7-5-4-6-14(15)21-19(23)27-12-18(25)22-20-11-13-8-9-16(24)17(10-13)26-2/h4-11,24H,3,12H2,1-2H3,(H,22,25)/b20-11+
InChIKeyNIDLBYUMDXJMNJ-RGVLZGJSSA-N
MW384.46 g/mol
LogP3.01
Rot. Bonds7

About 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135517139) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135517139
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccc(O)c(OC)c2)nc2ccccc21
InChIInChI=1S/C19H20N4O3S/c1-3-23-15-7-5-4-6-14(15)21-19(23)27-12-18(25)22-20-11-13-8-9-16(24)17(10-13)26-2/h4-11,24H,3,12H2,1-2H3,(H,22,25)/b20-11+
InChIKeyNIDLBYUMDXJMNJ-RGVLZGJSSA-N
XLogP3.01
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135517139) is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is CCn1c(SCC(=O)N/N=C/c2ccc(O)c(OC)c2)nc2ccccc21.
What is the InChIKey of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is NIDLBYUMDXJMNJ-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-3-23-15-7-5-4-6-14(15)21-19(23)27-12-18(25)22-20-11-13-8-9-16(24)17(10-13)26-2/h4-11,24H,3,12H2,1-2H3,(H,22,25)/b20-11+.
What are the key properties of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 384.46 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135517139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).