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

C14H12ClNO4S — CID 6294715

IUPAC3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)N1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C14H12ClNO4S/c1-8(6-12(17)18)16-13(19)11(21-14(16)20)7-9-2-4-10(15)5-3-9/h2-5,7-8H,6H2,1H3,(H,17,18)/b11-7-
InChIKeyPKWYDQXTZRVTFM-XFFZJAGNSA-N
MW325.77 g/mol
LogP3.24
Rot. Bonds4

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

3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6294715) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID6294715
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)N1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C14H12ClNO4S/c1-8(6-12(17)18)16-13(19)11(21-14(16)20)7-9-2-4-10(15)5-3-9/h2-5,7-8H,6H2,1H3,(H,17,18)/b11-7-
InChIKeyPKWYDQXTZRVTFM-XFFZJAGNSA-N
XLogP3.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.24
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

3-(1-bromopropan-2-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 163286126
(2S)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 2384027
4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6342625
(5Z)-3-(1-bromopropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 163286113
2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16632397
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789012
(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 7559689
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6068547
(5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126070380
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
(5Z)-5-[(4-chlorophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2140429
6-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16631761

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (CID 6294715) is 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is CC(CC(=O)O)N1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is PKWYDQXTZRVTFM-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-8(6-12(17)18)16-13(19)11(21-14(16)20)7-9-2-4-10(15)5-3-9/h2-5,7-8H,6H2,1H3,(H,17,18)/b11-7-.
What are the key properties of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 325.77 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 6294715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).