2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide

C19H21N3O4S — CID 5344803

IUPAC2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCOc1ccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C19H21N3O4S/c1-25-16-9-8-14(10-17(16)26-2)11-20-22-19(24)13-27-12-18(23)21-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,21,23)(H,22,24)/b20-11+
InChIKeyZGPKGUINTRIREG-RGVLZGJSSA-N
MW387.46 g/mol
LogP2.53
Rot. Bonds9

About 2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide

2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide (PubChem CID 5344803) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
PubChem CID5344803
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCOc1ccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C19H21N3O4S/c1-25-16-9-8-14(10-17(16)26-2)11-20-22-19(24)13-27-12-18(23)21-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,21,23)(H,22,24)/b20-11+
InChIKeyZGPKGUINTRIREG-RGVLZGJSSA-N
XLogP2.53
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide (CID 5344803) is 2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide is COc1ccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)cc1OC.
What is the InChIKey of 2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The InChIKey is ZGPKGUINTRIREG-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-25-16-9-8-14(10-17(16)26-2)11-20-22-19(24)13-27-12-18(23)21-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,21,23)(H,22,24)/b20-11+.
What are the key properties of 2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide has a molecular weight of 387.46 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 5344803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).