2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid

C18H13NO5S — CID 11405564

IUPAC2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C18H13NO5S/c20-16(21)11-19-17(22)15(25-18(19)23)10-12-5-4-8-14(9-12)24-13-6-2-1-3-7-13/h1-10H,11H2,(H,20,21)/b15-10-
InChIKeyMFVUTOCLDIJSST-GDNBJRDFSA-N
MW355.37 g/mol
LogP3.60
Rot. Bonds5

About 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 11405564) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID11405564
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C18H13NO5S/c20-16(21)11-19-17(22)15(25-18(19)23)10-12-5-4-8-14(9-12)24-13-6-2-1-3-7-13/h1-10H,11H2,(H,20,21)/b15-10-
InChIKeyMFVUTOCLDIJSST-GDNBJRDFSA-N
XLogP3.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Phenoxybenzylidene)thiazolidine-2,4-dione
CID 1350369
[5-(3-Benzyloxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid
CID 1201321
2-(5-(4-(Benzyloxy)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
CID 1383990
[5-(3-Benzyloxy-4-phenethyloxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid
CID 6479723
{5-[3-Benzyloxy-4-(4-methyl-benzyloxy)-benzylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 6479741
2-Thioxo-4-oxo-5-[3-[(alpha-methylbenzyl)oxy]-4-(phenethyloxy)benzylidene]thiazolidine-3-acetic acid
CID 6479776
2-(5-(3-Methoxybenzylidene)-2,4-dioxothiazolidin-3-yl)acetic acid
CID 6229410
[(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 23655241
2-(2,4-Dioxo-5-(4-phenoxybenzylidene)thiazolidin-3-yl)acetic acid
CID 53316850
{4-Oxo-5-[4-phenethyloxy-3-(1-phenyl-propoxy)-benzylidene]-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 6479777
2-(5-{[3-Methoxy-4-(phenylmethoxy)phenyl]methylene}-4-oxo-2-thioxo-1,3-thiazol idin-3-yl)acetic acid
CID 1201317
{(5E)-5-[3-(benzyloxy)benzylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
CID 1201320

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 11405564) is 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is MFVUTOCLDIJSST-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H13NO5S/c20-16(21)11-19-17(22)15(25-18(19)23)10-12-5-4-8-14(9-12)24-13-6-2-1-3-7-13/h1-10H,11H2,(H,20,21)/b15-10-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 355.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 11405564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).