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

C18H13NO4S — CID 52982948

IUPAC2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C18H13NO4S/c20-16(21)11-19-17(22)15(24-18(19)23)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10+
InChIKeyZXXVENFPNGUFKS-XNTDXEJSSA-N
MW339.37 g/mol
LogP3.47
Rot. Bonds4

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

2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 52982948) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID52982948
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C18H13NO4S/c20-16(21)11-19-17(22)15(24-18(19)23)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10+
InChIKeyZXXVENFPNGUFKS-XNTDXEJSSA-N
XLogP3.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Epalrestat
CID 1549120
(5-(2-Methyl-3-phenylprop-2-en-1-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 3235
2-((E)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
CID 1584822
2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648225
2-((Z)-5-((E)-2-methyl-3-phenylallylidene)-2,4-dioxothiazolidin-3-yl)acetic acid
CID 1712807
2-((Z)-4-oxo-5-((E)-3-phenylallylidene)-2-thioxothiazolidin-3-yl)acetic acid
CID 1201110
[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1201131
[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1368832
{5-[1-Naphthalen-2-yl-meth-(Z)-ylidene]-2,4-dioxo-thiazolidin-3-yl}-acetic acid
CID 10567153
2-[(5E)-2,4-dioxo-5-(phenylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
CID 1201049
2-[(5Z)-5-(1-naphthylmethylene)-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid
CID 1201233
2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 6250009

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 52982948) is 2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is ZXXVENFPNGUFKS-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H13NO4S/c20-16(21)11-19-17(22)15(24-18(19)23)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10+.
What are the key properties of 2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 339.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 52982948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).