2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid

C21H18FN3O6S2 — CID 172923713

IUPAC2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(/C=N\NC(=O)c2cc(F)ccc2NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H18FN3O6S2/c1-13-4-7-18(31-12-19(26)27)14(9-13)11-23-24-21(28)16-10-15(22)5-6-17(16)25-33(29,30)20-3-2-8-32-20/h2-11,25H,12H2,1H3,(H,24,28)(H,26,27)/b23-11-
InChIKeyZZZSWXRKIMBHCO-KSEXSDGBSA-N
MW491.52 g/mol
LogP3.22
Rot. Bonds9

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

2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid (PubChem CID 172923713) has the molecular formula C21H18FN3O6S2 and a molecular weight of 491.52 g/mol. Its IUPAC name is 2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid
PubChem CID172923713
Molecular FormulaC21H18FN3O6S2
Molecular Weight491.52 g/mol
Exact Mass491.06
IUPAC Name2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(/C=N\NC(=O)c2cc(F)ccc2NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H18FN3O6S2/c1-13-4-7-18(31-12-19(26)27)14(9-13)11-23-24-21(28)16-10-15(22)5-6-17(16)25-33(29,30)20-3-2-8-32-20/h2-11,25H,12H2,1H3,(H,24,28)(H,26,27)/b23-11-
InChIKeyZZZSWXRKIMBHCO-KSEXSDGBSA-N
XLogP3.22
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.22
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'}

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Related Compounds

2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 171133765
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
2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid
CID 171133768
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
5-methyl-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 24693144
2-[2-[[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2325253
2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid
CID 171133835
N-[2-(difluoromethoxy)-5-methylphenyl]thiophene-2-sulfonamide
CID 19684078
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6305629

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid (CID 172923713) is 2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid is Cc1ccc(OCC(=O)O)c(/C=N\NC(=O)c2cc(F)ccc2NS(=O)(=O)c2cccs2)c1.
What is the InChIKey of 2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid?
The InChIKey is ZZZSWXRKIMBHCO-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H18FN3O6S2/c1-13-4-7-18(31-12-19(26)27)14(9-13)11-23-24-21(28)16-10-15(22)5-6-17(16)25-33(29,30)20-3-2-8-32-20/h2-11,25H,12H2,1H3,(H,24,28)(H,26,27)/b23-11-.
What are the key properties of 2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid?
2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid has a molecular weight of 491.52 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid is sourced from PubChem (CID 172923713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).