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

C13H12IN3O4S — CID 168620609

IUPAC2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1cc(I)cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1O
InChIInChI=1S/C13H12IN3O4S/c1-6-2-8(14)3-7(11(6)20)5-15-17-13-16-12(21)9(22-13)4-10(18)19/h2-3,5,9,20H,4H2,1H3,(H,18,19)(H,16,17,21)
InChIKeyARJIZAYORDHDAT-UHFFFAOYSA-N
MW433.23 g/mol
LogP1.70
Rot. Bonds4

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

2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620609) has the molecular formula C13H12IN3O4S and a molecular weight of 433.23 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620609
Molecular FormulaC13H12IN3O4S
Molecular Weight433.23 g/mol
Exact Mass432.96
IUPAC Name2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1cc(I)cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1O
InChIInChI=1S/C13H12IN3O4S/c1-6-2-8(14)3-7(11(6)20)5-15-17-13-16-12(21)9(22-13)4-10(18)19/h2-3,5,9,20H,4H2,1H3,(H,18,19)(H,16,17,21)
InChIKeyARJIZAYORDHDAT-UHFFFAOYSA-N
XLogP1.70
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(2,4-difluoro-5-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620798
2-[2-[(2-fluoro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619864
2-[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620622
3-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-5-iodobenzoic acid
CID 168620456
2-[2-[(2-hydroxy-5-methoxy-3,6-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620620
2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622554
2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620589
2-[2-[[2-(2-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620541
2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619906
2-[(2E,5S)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135851867
2-[(2Z,5S)-2-[(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137229757
2-[(2E,5R)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135682710

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620609) is 2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1cc(I)cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1O.
What is the InChIKey of 2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is ARJIZAYORDHDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O4S/c1-6-2-8(14)3-7(11(6)20)5-15-17-13-16-12(21)9(22-13)4-10(18)19/h2-3,5,9,20H,4H2,1H3,(H,18,19)(H,16,17,21).
What are the key properties of 2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 433.23 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-5-iodo-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).