2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide

C21H19N3O3S — CID 135438768

IUPAC2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESO=C(CSCC(=O)Nc1ccccc1)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C21H19N3O3S/c25-19-11-10-15-6-4-5-9-17(15)18(19)12-22-24-21(27)14-28-13-20(26)23-16-7-2-1-3-8-16/h1-12,25H,13-14H2,(H,23,26)(H,24,27)/b22-12+
InChIKeySDYUMPAATOFHQA-WSDLNYQXSA-N
MW393.47 g/mol
LogP3.37
Rot. Bonds7

About 2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide

2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide (PubChem CID 135438768) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
PubChem CID135438768
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESO=C(CSCC(=O)Nc1ccccc1)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C21H19N3O3S/c25-19-11-10-15-6-4-5-9-17(15)18(19)12-22-24-21(27)14-28-13-20(26)23-16-7-2-1-3-8-16/h1-12,25H,13-14H2,(H,23,26)(H,24,27)/b22-12+
InChIKeySDYUMPAATOFHQA-WSDLNYQXSA-N
XLogP3.37
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-1-naphthaldehyde N-phenylthiosemicarbazone
CID 135491240
N-(4-{[(E)-(2-hydroxy-1-naphthyl)methylidene]amino}phenyl)acetamide
CID 796792
2-anilino-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135699116
2-[(4-Fluorophenyl)amino]-N'-[(E)-(2-hydroxynaphthalen-1-YL)methylidene]acetohydrazide
CID 135745098
2-hydroxy-1-naphthaldehyde N-phenylsemicarbazone
CID 135437626
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-(1-naphthylamino)acetohydrazide
CID 135420093
(3,4-Dihydro-2H-quinolin-1-yl)-acetic acid [1-(2-hydroxy-naphthalen-1-yl)-meth-(E)-ylidene]-hydrazide
CID 135484398
N-[4-({2-[(2-hydroxy-1-naphthyl)methylene]hydrazino}sulfonyl)phenyl]acetamide
CID 135419866
N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]-3-methyl-4H-1,4-benzothiazine-2-carbohydrazide
CID 135438878
2-{2-[(2-hydroxy-1-naphthyl)methylene]hydrazino}-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135625836
2-(2-((2-Hydroxy-1-naphthyl)methylene)hydrazino)-N-(1-naphthyl)-2-oxoacetamide
CID 135592770
2-(2-((2-HO-1-Naphthyl)methylene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135716780

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide (CID 135438768) is 2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide is O=C(CSCC(=O)Nc1ccccc1)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The InChIKey is SDYUMPAATOFHQA-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-19-11-10-15-6-4-5-9-17(15)18(19)12-22-24-21(27)14-28-13-20(26)23-16-7-2-1-3-8-16/h1-12,25H,13-14H2,(H,23,26)(H,24,27)/b22-12+.
What are the key properties of 2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide has a molecular weight of 393.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 135438768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).