2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C20H20N4O5S2 — CID 135643574

IUPAC2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N/N=C1/NC(=O)C(CC(=O)O)S1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20N4O5S2/c1-12-3-9-16(10-4-12)31(28,29)24-15-7-5-14(6-8-15)13(2)22-23-20-21-19(27)17(30-20)11-18(25)26/h3-10,17,24H,11H2,1-2H3,(H,25,26)(H,21,23,27)/b22-13-
InChIKeySWQOMGDFPOHHTE-XKZIYDEJSA-N
MW460.54 g/mol
LogP2.58
Rot. Bonds7

About 2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135643574) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135643574
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Name2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N/N=C1/NC(=O)C(CC(=O)O)S1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20N4O5S2/c1-12-3-9-16(10-4-12)31(28,29)24-15-7-5-14(6-8-15)13(2)22-23-20-21-19(27)17(30-20)11-18(25)26/h3-10,17,24H,11H2,1-2H3,(H,25,26)(H,21,23,27)/b22-13-
InChIKeySWQOMGDFPOHHTE-XKZIYDEJSA-N
XLogP2.58
TPSA137.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.58
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-[(2E)-2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135753305
2-[(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135845629
2-[(2Z)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135897268
N-ethyl-2-[4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 172942517
2-[(2E,5S)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135572168
2-[(2Z,5S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135831025
2-[(2E,5R)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 136831671
2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136914450
ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135707092
2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 172919382
(2Z,5S)-5-methyl-2-[(E)-1-(4-methylphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136822477
2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135927839

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135643574) is 2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is C/C(=N/N=C1/NC(=O)C(CC(=O)O)S1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is SWQOMGDFPOHHTE-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-12-3-9-16(10-4-12)31(28,29)24-15-7-5-14(6-8-15)13(2)22-23-20-21-19(27)17(30-20)11-18(25)26/h3-10,17,24H,11H2,1-2H3,(H,25,26)(H,21,23,27)/b22-13-.
What are the key properties of 2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 460.54 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135643574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).