2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C21H21N3O7S2 — CID 172923083

IUPAC2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1cc(/C=N/N=C2NC(=O)C(CC(=O)O)S2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21N3O7S2/c1-3-30-17-10-14(12-22-24-21-23-20(27)18(32-21)11-19(25)26)6-9-16(17)31-33(28,29)15-7-4-13(2)5-8-15/h4-10,12,18H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)/b22-12+
InChIKeyFYYASVWZAJIGKE-WSDLNYQXSA-N
MW491.55 g/mol
LogP2.56
Rot. Bonds9

About 2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 172923083) has the molecular formula C21H21N3O7S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID172923083
Molecular FormulaC21H21N3O7S2
Molecular Weight491.55 g/mol
Exact Mass491.08
IUPAC Name2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1cc(/C=N/N=C2NC(=O)C(CC(=O)O)S2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21N3O7S2/c1-3-30-17-10-14(12-22-24-21-23-20(27)18(32-21)11-19(25)26)6-9-16(17)31-33(28,29)15-7-4-13(2)5-8-15/h4-10,12,18H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)/b22-12+
InChIKeyFYYASVWZAJIGKE-WSDLNYQXSA-N
XLogP2.56
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic 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-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135494903
2-[(2Z,5R)-2-[(Z)-[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135884927
2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829451
2-[2-[[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135494963
2-[(2Z,5R)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136845386
2-[2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620496
2-[2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620664
2-[2-[[4-ethoxy-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620032
[4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977257
[4-[(E)-[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977260
2-[(5S)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136689612
2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135831968

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 172923083) is 2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOc1cc(/C=N/N=C2NC(=O)C(CC(=O)O)S2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is FYYASVWZAJIGKE-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H21N3O7S2/c1-3-30-17-10-14(12-22-24-21-23-20(27)18(32-21)11-19(25)26)6-9-16(17)31-33(28,29)15-7-4-13(2)5-8-15/h4-10,12,18H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)/b22-12+.
What are the key properties of 2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 491.55 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 172923083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).