2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid

C22H20FN3O6S2 — CID 171133766

IUPAC2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCc1ccc(NS(=O)(=O)c2cccs2)c(C(=O)NN=Cc2cccc(F)c2OC(C)C(=O)O)c1
InChIInChI=1S/C22H20FN3O6S2/c1-13-8-9-18(26-34(30,31)19-7-4-10-33-19)16(11-13)21(27)25-24-12-15-5-3-6-17(23)20(15)32-14(2)22(28)29/h3-12,14,26H,1-2H3,(H,25,27)(H,28,29)
InChIKeyRWHKXGQZZBXRNU-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.61
Rot. Bonds9

About 2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid

2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid (PubChem CID 171133766) has the molecular formula C22H20FN3O6S2 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid
PubChem CID171133766
Molecular FormulaC22H20FN3O6S2
Molecular Weight505.55 g/mol
Exact Mass505.08
IUPAC Name2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCc1ccc(NS(=O)(=O)c2cccs2)c(C(=O)NN=Cc2cccc(F)c2OC(C)C(=O)O)c1
InChIInChI=1S/C22H20FN3O6S2/c1-13-8-9-18(26-34(30,31)19-7-4-10-33-19)16(11-13)21(27)25-24-12-15-5-3-6-17(23)20(15)32-14(2)22(28)29/h3-12,14,26H,1-2H3,(H,25,27)(H,28,29)
InChIKeyRWHKXGQZZBXRNU-UHFFFAOYSA-N
XLogP3.61
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.61
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-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic 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-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid
CID 171133768
2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 171133765
2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid
CID 172923713
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
N-[(Z)-(3-methylphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6300716
5-methyl-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 24693144
2-[2-methoxy-6-[[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 3294839
(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249537
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2118005
N-(2-fluoro-4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55914376
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-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid (CID 171133766) is 2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid is Cc1ccc(NS(=O)(=O)c2cccs2)c(C(=O)NN=Cc2cccc(F)c2OC(C)C(=O)O)c1.
What is the InChIKey of 2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid?
The InChIKey is RWHKXGQZZBXRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O6S2/c1-13-8-9-18(26-34(30,31)19-7-4-10-33-19)16(11-13)21(27)25-24-12-15-5-3-6-17(23)20(15)32-14(2)22(28)29/h3-12,14,26H,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid?
2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid has a molecular weight of 505.55 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 171133766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).