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

C14H12IN3O5S — CID 168622465

IUPAC2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOC(=O)c1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1I
InChIInChI=1S/C14H12IN3O5S/c1-23-13(22)8-3-2-7(4-9(8)15)6-16-18-14-17-12(21)10(24-14)5-11(19)20/h2-4,6,10H,5H2,1H3,(H,19,20)(H,17,18,21)
InChIKeyIRUMDXSDYCXGPB-UHFFFAOYSA-N
MW461.24 g/mol
LogP1.47
Rot. Bonds5

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

2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622465) has the molecular formula C14H12IN3O5S and a molecular weight of 461.24 g/mol. Its IUPAC name is 2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622465
Molecular FormulaC14H12IN3O5S
Molecular Weight461.24 g/mol
Exact Mass460.95
IUPAC Name2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOC(=O)c1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1I
InChIInChI=1S/C14H12IN3O5S/c1-23-13(22)8-3-2-7(4-9(8)15)6-16-18-14-17-12(21)10(24-14)5-11(19)20/h2-4,6,10H,5H2,1H3,(H,19,20)(H,17,18,21)
InChIKeyIRUMDXSDYCXGPB-UHFFFAOYSA-N
XLogP1.47
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.24
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[4-(dimethylamino)-3-methoxycarbonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622332
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[(4-fluoro-3,5-diiodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620877
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990
5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168619759
2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622268
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550
2-[2-[(4-borono-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620092
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168622465) is 2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COC(=O)c1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1I.
What is the InChIKey of 2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is IRUMDXSDYCXGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3O5S/c1-23-13(22)8-3-2-7(4-9(8)15)6-16-18-14-17-12(21)10(24-14)5-11(19)20/h2-4,6,10H,5H2,1H3,(H,19,20)(H,17,18,21).
What are the key properties of 2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 461.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-iodo-4-methoxycarbonylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).