2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid

C20H18N4O7S2 — CID 135844816

IUPAC2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)COc2ccccc2/C=C2\S/C(=N/CC(=O)O)NC2=O)cc1
InChIInChI=1S/C20H18N4O7S2/c21-33(29,30)14-7-5-13(6-8-14)23-17(25)11-31-15-4-2-1-3-12(15)9-16-19(28)24-20(32-16)22-10-18(26)27/h1-9H,10-11H2,(H,23,25)(H,26,27)(H2,21,29,30)(H,22,24,28)/b16-9-
InChIKeyFGZRFWTYCVEPDL-SXGWCWSVSA-N
MW490.52 g/mol
LogP1.00
Rot. Bonds8

About 2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid

2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid (PubChem CID 135844816) has the molecular formula C20H18N4O7S2 and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid
PubChem CID135844816
Molecular FormulaC20H18N4O7S2
Molecular Weight490.52 g/mol
Exact Mass490.06
IUPAC Name2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)COc2ccccc2/C=C2\S/C(=N/CC(=O)O)NC2=O)cc1
InChIInChI=1S/C20H18N4O7S2/c21-33(29,30)14-7-5-13(6-8-14)23-17(25)11-31-15-4-2-1-3-12(15)9-16-19(28)24-20(32-16)22-10-18(26)27/h1-9H,10-11H2,(H,23,25)(H,26,27)(H2,21,29,30)(H,22,24,28)/b16-9-
InChIKeyFGZRFWTYCVEPDL-SXGWCWSVSA-N
XLogP1.00
TPSA177.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16634206
2-[2-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 137081151
2-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 53448223
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16634128
2-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 16634203
N-(4-methylphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 16634095
2-[2-[(Z)-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 19256131
2-[2-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948194
2-[2-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948193
2-[2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16627911
2-[4-chloro-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 71962966
2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 135521142

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid?
The IUPAC name of 2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid (CID 135844816) is 2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid?
The canonical SMILES for 2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid is NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2/C=C2\S/C(=N/CC(=O)O)NC2=O)cc1.
What is the InChIKey of 2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid?
The InChIKey is FGZRFWTYCVEPDL-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H18N4O7S2/c21-33(29,30)14-7-5-13(6-8-14)23-17(25)11-31-15-4-2-1-3-12(15)9-16-19(28)24-20(32-16)22-10-18(26)27/h1-9H,10-11H2,(H,23,25)(H,26,27)(H2,21,29,30)(H,22,24,28)/b16-9-.
What are the key properties of 2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid?
2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid has a molecular weight of 490.52 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-4-oxo-5-[[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]acetic acid is sourced from PubChem (CID 135844816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).