N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide

C20H22N4O3S — CID 5344463

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C20H22N4O3S/c1-4-24-16-8-6-5-7-15(16)22-20(24)28-13-19(25)23-21-12-14-9-10-17(26-2)18(11-14)27-3/h5-12H,4,13H2,1-3H3,(H,23,25)/b21-12+
InChIKeyQVCBCPNSHXUZRV-CIAFOILYSA-N
MW398.49 g/mol
LogP3.32
Rot. Bonds8

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 5344463) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID5344463
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C20H22N4O3S/c1-4-24-16-8-6-5-7-15(16)22-20(24)28-13-19(25)23-21-12-14-9-10-17(26-2)18(11-14)27-3/h5-12H,4,13H2,1-3H3,(H,23,25)/b21-12+
InChIKeyQVCBCPNSHXUZRV-CIAFOILYSA-N
XLogP3.32
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide (CID 5344463) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide is CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(OC)c2)nc2ccccc21.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is QVCBCPNSHXUZRV-CIAFOILYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-24-16-8-6-5-7-15(16)22-20(24)28-13-19(25)23-21-12-14-9-10-17(26-2)18(11-14)27-3/h5-12H,4,13H2,1-3H3,(H,23,25)/b21-12+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 398.49 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 5344463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).