4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde

C17H11NO4S — CID 4763216

IUPAC4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
SMILESO=Cc1ccc(C=C2SC(=O)N(c3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C17H11NO4S/c19-10-12-6-4-11(5-7-12)8-15-16(21)18(17(22)23-15)13-2-1-3-14(20)9-13/h1-10,20H
InChIKeySBFYRVSPQAFMJN-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.45
Rot. Bonds3

About 4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde

4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde (PubChem CID 4763216) has the molecular formula C17H11NO4S and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
PubChem CID4763216
Molecular FormulaC17H11NO4S
Molecular Weight325.35 g/mol
Exact Mass325.04
IUPAC Name4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
SMILESO=Cc1ccc(C=C2SC(=O)N(c3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C17H11NO4S/c19-10-12-6-4-11(5-7-12)8-15-16(21)18(17(22)23-15)13-2-1-3-14(20)9-13/h1-10,20H
InChIKeySBFYRVSPQAFMJN-UHFFFAOYSA-N
XLogP3.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763223
(5Z)-3-(3-hydroxyphenyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 7658382
5-[(3-fluorophenyl)methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 4753343
(5Z)-3-(3-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6200643
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836725
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 6200726
3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413417
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2856052
(5Z)-3-(4-chlorophenyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840496
5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 1231613
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 6200674
3-(3-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4753331

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
The IUPAC name of 4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde (CID 4763216) is 4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde.
What is the SMILES notation for 4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
The canonical SMILES for 4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde is O=Cc1ccc(C=C2SC(=O)N(c3cccc(O)c3)C2=O)cc1.
What is the InChIKey of 4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
The InChIKey is SBFYRVSPQAFMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4S/c19-10-12-6-4-11(5-7-12)8-15-16(21)18(17(22)23-15)13-2-1-3-14(20)9-13/h1-10,20H.
What are the key properties of 4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde has a molecular weight of 325.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde is sourced from PubChem (CID 4763216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).