2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid

C23H20N2O4S — CID 27876496

IUPAC2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid
SMILESO=C(O)CSC/C(=N\NC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C23H20N2O4S/c26-22(27)16-30-15-21(17-7-3-1-4-8-17)24-25-23(28)18-11-13-20(14-12-18)29-19-9-5-2-6-10-19/h1-14H,15-16H2,(H,25,28)(H,26,27)/b24-21+
InChIKeyUUQFJAALZQQXFK-DARPEHSRSA-N
MW420.49 g/mol
LogP4.43
Rot. Bonds9

About 2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid

2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid (PubChem CID 27876496) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid
PubChem CID27876496
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid
SMILESO=C(O)CSC/C(=N\NC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C23H20N2O4S/c26-22(27)16-30-15-21(17-7-3-1-4-8-17)24-25-23(28)18-11-13-20(14-12-18)29-19-9-5-2-6-10-19/h1-14H,15-16H2,(H,25,28)(H,26,27)/b24-21+
InChIKeyUUQFJAALZQQXFK-DARPEHSRSA-N
XLogP4.43
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]benzamide
CID 5418111
N-[[1-(4-methylphenyl)-2-methylsulfanylethylidene]amino]benzamide
CID 86037517
4-[4-(benzamidocarbamoyl)phenoxy]-N'-benzoylbenzohydrazide
CID 21231530
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6391991
4-ethoxy-N-(1-phenylpentylideneamino)benzamide
CID 5197608
4-methoxy-N-[(E)-1-phenylhexylideneamino]benzamide
CID 6370113
4-fluoro-N-[(2-nitroso-1-phenylethylidene)amino]benzamide
CID 91509207
N-[(E)-benzylideneamino]-4-[4-[[(E)-benzylideneamino]carbamoyl]phenoxy]benzamide
CID 44621271
N-[1-(4-methoxyphenyl)propylideneamino]-4-phenylbenzamide
CID 5000617
4-(3-methylbutoxy)-N-(1-phenylpropylideneamino)benzamide
CID 4927529
4-(2-methylpropoxy)-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6390070
4-hexoxy-N-(1-phenylpentylideneamino)benzamide
CID 4930589

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid?
The IUPAC name of 2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid (CID 27876496) is 2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid is O=C(O)CSC/C(=N\NC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid?
The InChIKey is UUQFJAALZQQXFK-DARPEHSRSA-N. The full InChI is InChI=1S/C23H20N2O4S/c26-22(27)16-30-15-21(17-7-3-1-4-8-17)24-25-23(28)18-11-13-20(14-12-18)29-19-9-5-2-6-10-19/h1-14H,15-16H2,(H,25,28)(H,26,27)/b24-21+.
What are the key properties of 2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid?
2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid has a molecular weight of 420.49 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(4-phenoxybenzoyl)hydrazinylidene]-2-phenylethyl]sulfanylacetic acid is sourced from PubChem (CID 27876496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).