4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

C18H13NO5S — CID 18864297

IUPAC4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(O)cc3)C2=O)cc1
InChIInChI=1S/C18H13NO5S/c20-14-7-3-11(4-8-14)9-15-16(21)19(18(24)25-15)10-12-1-5-13(6-2-12)17(22)23/h1-9,20H,10H2,(H,22,23)/b15-9-
InChIKeyOMKLGAAQSMALAO-DHDCSXOGSA-N
MW355.37 g/mol
LogP3.33
Rot. Bonds4

About 4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 18864297) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID18864297
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(O)cc3)C2=O)cc1
InChIInChI=1S/C18H13NO5S/c20-14-7-3-11(4-8-14)9-15-16(21)19(18(24)25-15)10-12-1-5-13(6-2-12)17(22)23/h1-9,20H,10H2,(H,22,23)/b15-9-
InChIKeyOMKLGAAQSMALAO-DHDCSXOGSA-N
XLogP3.33
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 18864297) is 4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(O)cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is OMKLGAAQSMALAO-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H13NO5S/c20-14-7-3-11(4-8-14)9-15-16(21)19(18(24)25-15)10-12-1-5-13(6-2-12)17(22)23/h1-9,20H,10H2,(H,22,23)/b15-9-.
What are the key properties of 4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 355.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 18864297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).