2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide

C21H24N4O4S — CID 5450693

IUPAC2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C\c2c(OC)cc(OC)cc2OC)nc2ccccc21
InChIInChI=1S/C21H24N4O4S/c1-5-25-17-9-7-6-8-16(17)23-21(25)30-13-20(26)24-22-12-15-18(28-3)10-14(27-2)11-19(15)29-4/h6-12H,5,13H2,1-4H3,(H,24,26)/b22-12-
InChIKeyPWSOPGPEIMNDME-UUYOSTAYSA-N
MW428.51 g/mol
LogP3.32
Rot. Bonds9

About 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide

2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 5450693) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID5450693
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C\c2c(OC)cc(OC)cc2OC)nc2ccccc21
InChIInChI=1S/C21H24N4O4S/c1-5-25-17-9-7-6-8-16(17)23-21(25)30-13-20(26)24-22-12-15-18(28-3)10-14(27-2)11-19(15)29-4/h6-12H,5,13H2,1-4H3,(H,24,26)/b22-12-
InChIKeyPWSOPGPEIMNDME-UUYOSTAYSA-N
XLogP3.32
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6006785
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 135987751
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 1185603
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1387583
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5450407
N-(3,5-dimethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 1142140
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 136757744
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 4509604
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide
CID 5392838
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6878528
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135544865
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 16500021

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide (CID 5450693) is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide is CCn1c(SCC(=O)N/N=C\c2c(OC)cc(OC)cc2OC)nc2ccccc21.
What is the InChIKey of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is PWSOPGPEIMNDME-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-5-25-17-9-7-6-8-16(17)23-21(25)30-13-20(26)24-22-12-15-18(28-3)10-14(27-2)11-19(15)29-4/h6-12H,5,13H2,1-4H3,(H,24,26)/b22-12-.
What are the key properties of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide?
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 428.51 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5450693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).