2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C20H19N3O3S — CID 168620424

IUPAC2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCc1ccc(-c2cccc(C=NN=C3NC(=O)C(CC(=O)O)S3)c2)cc1
InChIInChI=1S/C20H19N3O3S/c1-2-13-6-8-15(9-7-13)16-5-3-4-14(10-16)12-21-23-20-22-19(26)17(27-20)11-18(24)25/h3-10,12,17H,2,11H2,1H3,(H,24,25)(H,22,23,26)
InChIKeyLAVNQRQALMJGAO-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.31
Rot. Bonds6

About 2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620424) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620424
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCc1ccc(-c2cccc(C=NN=C3NC(=O)C(CC(=O)O)S3)c2)cc1
InChIInChI=1S/C20H19N3O3S/c1-2-13-6-8-15(9-7-13)16-5-3-4-14(10-16)12-21-23-20-22-19(26)17(27-20)11-18(24)25/h3-10,12,17H,2,11H2,1H3,(H,24,25)(H,22,23,26)
InChIKeyLAVNQRQALMJGAO-UHFFFAOYSA-N
XLogP3.31
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[[3-(3-hydroxyphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620569
2-[2-[[3-(4-fluoro-3-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621561
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[(2E,5R)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135794986
2-[(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135853897
2-[(5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136802157
2-[(2Z,5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135891066
2-[2-[[3-(dimethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621901
2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010
2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168620491
2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135786923

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620424) is 2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCc1ccc(-c2cccc(C=NN=C3NC(=O)C(CC(=O)O)S3)c2)cc1.
What is the InChIKey of 2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is LAVNQRQALMJGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-13-6-8-15(9-7-13)16-5-3-4-14(10-16)12-21-23-20-22-19(26)17(27-20)11-18(24)25/h3-10,12,17H,2,11H2,1H3,(H,24,25)(H,22,23,26).
What are the key properties of 2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 381.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-ethylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).