2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid

C21H17ClFN3O6S2 — CID 171133768

IUPAC2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid
SMILESCC(Oc1c(F)cccc1C=NNC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cccs1)C(=O)O
InChIInChI=1S/C21H17ClFN3O6S2/c1-12(21(28)29)32-19-13(4-2-5-16(19)23)11-24-25-20(27)15-10-14(22)7-8-17(15)26-34(30,31)18-6-3-9-33-18/h2-12,26H,1H3,(H,25,27)(H,28,29)
InChIKeyMCVZJUDDIXIXQJ-UHFFFAOYSA-N
MW525.97 g/mol
LogP3.96
Rot. Bonds9

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

2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid (PubChem CID 171133768) has the molecular formula C21H17ClFN3O6S2 and a molecular weight of 525.97 g/mol. Its IUPAC name is 2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid
PubChem CID171133768
Molecular FormulaC21H17ClFN3O6S2
Molecular Weight525.97 g/mol
Exact Mass525.02
IUPAC Name2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid
SMILESCC(Oc1c(F)cccc1C=NNC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cccs1)C(=O)O
InChIInChI=1S/C21H17ClFN3O6S2/c1-12(21(28)29)32-19-13(4-2-5-16(19)23)11-24-25-20(27)15-10-14(22)7-8-17(15)26-34(30,31)18-6-3-9-33-18/h2-12,26H,1H3,(H,25,27)(H,28,29)
InChIKeyMCVZJUDDIXIXQJ-UHFFFAOYSA-N
XLogP3.96
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.97
LogP ≤ 53.96
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-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid with MolForge

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Related Compounds

2-[2-fluoro-6-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]propanoic acid
CID 171133766
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2118005
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2594386
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6908128
2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid
CID 172923713
2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 171133765
(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126239591
N-[(Z)-(3-methylphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6300716
2-[2-methoxy-6-[[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 3294839
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 4139970
N-[(4-methylsulfanylphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2594546
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-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid?
The IUPAC name of 2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid (CID 171133768) is 2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid?
The canonical SMILES for 2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid is CC(Oc1c(F)cccc1C=NNC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cccs1)C(=O)O.
What is the InChIKey of 2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid?
The InChIKey is MCVZJUDDIXIXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O6S2/c1-12(21(28)29)32-19-13(4-2-5-16(19)23)11-24-25-20(27)15-10-14(22)7-8-17(15)26-34(30,31)18-6-3-9-33-18/h2-12,26H,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid?
2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid has a molecular weight of 525.97 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[5-chloro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-6-fluorophenoxy]propanoic acid is sourced from PubChem (CID 171133768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).