2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C18H13IN2O4S — CID 137062918

IUPAC2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2/S/C(=N\c3ccc(I)cc3)NC2=O)cc1
InChIInChI=1S/C18H13IN2O4S/c19-12-3-5-13(6-4-12)20-18-21-17(24)15(26-18)9-11-1-7-14(8-2-11)25-10-16(22)23/h1-9H,10H2,(H,22,23)(H,20,21,24)/b15-9+
InChIKeyGJNVWPYORBVBQU-OQLLNIDSSA-N
MW480.28 g/mol
LogP3.65
Rot. Bonds5

About 2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 137062918) has the molecular formula C18H13IN2O4S and a molecular weight of 480.28 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID137062918
Molecular FormulaC18H13IN2O4S
Molecular Weight480.28 g/mol
Exact Mass479.96
IUPAC Name2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2/S/C(=N\c3ccc(I)cc3)NC2=O)cc1
InChIInChI=1S/C18H13IN2O4S/c19-12-3-5-13(6-4-12)20-18-21-17(24)15(26-18)9-11-1-7-14(8-2-11)25-10-16(22)23/h1-9H,10H2,(H,22,23)(H,20,21,24)/b15-9+
InChIKeyGJNVWPYORBVBQU-OQLLNIDSSA-N
XLogP3.65
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 135841235
(5Z)-2-(4-ethoxyphenyl)imino-5-[(4-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137065155
3-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948629
2-[4-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135423622
(5Z)-2-(4-ethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137020557
(5Z)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137121234
(5E)-5-benzylidene-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063495
2-[2,6-dichloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137139067
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid
CID 137107732
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137051049

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 137062918) is 2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C2/S/C(=N\c3ccc(I)cc3)NC2=O)cc1.
What is the InChIKey of 2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is GJNVWPYORBVBQU-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H13IN2O4S/c19-12-3-5-13(6-4-12)20-18-21-17(24)15(26-18)9-11-1-7-14(8-2-11)25-10-16(22)23/h1-9H,10H2,(H,22,23)(H,20,21,24)/b15-9+.
What are the key properties of 2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 480.28 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 137062918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).