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

C23H18BrClN2O4S — CID 126222112

IUPAC4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(CSc1ccc(Cl)cc1)N/N=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1
InChIInChI=1S/C23H18BrClN2O4S/c24-20-11-16(12-26-27-22(28)14-32-19-8-6-18(25)7-9-19)3-10-21(20)31-13-15-1-4-17(5-2-15)23(29)30/h1-12H,13-14H2,(H,27,28)(H,29,30)/b26-12-
InChIKeyCCCSKPJKNHQWKP-ZRGSRPPYSA-N
MW533.83 g/mol
LogP5.62
Rot. Bonds9

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

4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126222112) has the molecular formula C23H18BrClN2O4S and a molecular weight of 533.83 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126222112
Molecular FormulaC23H18BrClN2O4S
Molecular Weight533.83 g/mol
Exact Mass531.99
IUPAC Name4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(CSc1ccc(Cl)cc1)N/N=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1
InChIInChI=1S/C23H18BrClN2O4S/c24-20-11-16(12-26-27-22(28)14-32-19-8-6-18(25)7-9-19)3-10-21(20)31-13-15-1-4-17(5-2-15)23(29)30/h1-12H,13-14H2,(H,27,28)(H,29,30)/b26-12-
InChIKeyCCCSKPJKNHQWKP-ZRGSRPPYSA-N
XLogP5.62
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.83
LogP ≤ 55.62
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

4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126222728
4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 4203985
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126217170
N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126199927
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3929514
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126308626
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136726879
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136847021
2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126214868
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126361897
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126319422

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126222112) is 4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is O=C(CSc1ccc(Cl)cc1)N/N=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1.
What is the InChIKey of 4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is CCCSKPJKNHQWKP-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H18BrClN2O4S/c24-20-11-16(12-26-27-22(28)14-32-19-8-6-18(25)7-9-19)3-10-21(20)31-13-15-1-4-17(5-2-15)23(29)30/h1-12H,13-14H2,(H,27,28)(H,29,30)/b26-12-.
What are the key properties of 4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 533.83 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126222112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).