4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

C24H21ClN2O5S — CID 126222728

IUPAC4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21ClN2O5S/c1-31-22-12-17(13-26-27-23(28)15-33-20-9-7-19(25)8-10-20)4-11-21(22)32-14-16-2-5-18(6-3-16)24(29)30/h2-13H,14-15H2,1H3,(H,27,28)(H,29,30)/b26-13-
InChIKeyJAELHLRUESHBFX-ZMFRSBBQSA-N
MW484.96 g/mol
LogP4.87
Rot. Bonds10

About 4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126222728) has the molecular formula C24H21ClN2O5S and a molecular weight of 484.96 g/mol. Its IUPAC name is 4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID126222728
Molecular FormulaC24H21ClN2O5S
Molecular Weight484.96 g/mol
Exact Mass484.09
IUPAC Name4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21ClN2O5S/c1-31-22-12-17(13-26-27-23(28)15-33-20-9-7-19(25)8-10-20)4-11-21(22)32-14-16-2-5-18(6-3-16)24(29)30/h2-13H,14-15H2,1H3,(H,27,28)(H,29,30)/b26-13-
InChIKeyJAELHLRUESHBFX-ZMFRSBBQSA-N
XLogP4.87
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.87
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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Related Compounds

4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126222112
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6876830
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126217170
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]acetamide
CID 5393653
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673
4-chloro-N-[2-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3285591
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126058582
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3362860
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 6031125
[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 1180428
3,4-dichloro-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3803468

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 126222728) is 4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is JAELHLRUESHBFX-ZMFRSBBQSA-N. The full InChI is InChI=1S/C24H21ClN2O5S/c1-31-22-12-17(13-26-27-23(28)15-33-20-9-7-19(25)8-10-20)4-11-21(22)32-14-16-2-5-18(6-3-16)24(29)30/h2-13H,14-15H2,1H3,(H,27,28)(H,29,30)/b26-13-.
What are the key properties of 4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 484.96 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126222728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).