2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid

C22H21N3O6S2 — CID 171133765

IUPAC2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C=NNC(=O)c2cc(C)ccc2NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C22H21N3O6S2/c1-14-6-8-19(31-13-20(26)27)16(10-14)12-23-24-22(28)17-11-15(2)5-7-18(17)25-33(29,30)21-4-3-9-32-21/h3-12,25H,13H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyJOAXJVWLXNSRMD-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.39
Rot. Bonds9

About 2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 171133765) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID171133765
Molecular FormulaC22H21N3O6S2
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC Name2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C=NNC(=O)c2cc(C)ccc2NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C22H21N3O6S2/c1-14-6-8-19(31-13-20(26)27)16(10-14)12-23-24-22(28)17-11-15(2)5-7-18(17)25-33(29,30)21-4-3-9-32-21/h3-12,25H,13H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyJOAXJVWLXNSRMD-UHFFFAOYSA-N
XLogP3.39
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid
CID 172923713
2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid
CID 171133766
2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid
CID 172923703
5-methyl-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 24693144
N-[(Z)-(3-methylphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6300716
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6908128
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2594386
2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid
CID 171133768
2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid
CID 171133835
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6305629
2-[2-[[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2325253
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2118005

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 171133765) is 2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1ccc(OCC(=O)O)c(C=NNC(=O)c2cc(C)ccc2NS(=O)(=O)c2cccs2)c1.
What is the InChIKey of 2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is JOAXJVWLXNSRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c1-14-6-8-19(31-13-20(26)27)16(10-14)12-23-24-22(28)17-11-15(2)5-7-18(17)25-33(29,30)21-4-3-9-32-21/h3-12,25H,13H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 487.56 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 171133765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).