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

C15H13ClN2O5S — CID 16632397

IUPAC2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C(=O)O
InChIInChI=1S/C15H13ClN2O5S/c1-8(14(21)22)17-12(19)7-18-13(20)11(24-15(18)23)6-9-2-4-10(16)5-3-9/h2-6,8H,7H2,1H3,(H,17,19)(H,21,22)/b11-6-
InChIKeyQSXFIPWUBBIWPR-WDZFZDKYSA-N
MW368.80 g/mol
LogP1.97
Rot. Bonds5

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

2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid (PubChem CID 16632397) has the molecular formula C15H13ClN2O5S and a molecular weight of 368.80 g/mol. Its IUPAC name is 2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
PubChem CID16632397
Molecular FormulaC15H13ClN2O5S
Molecular Weight368.80 g/mol
Exact Mass368.02
IUPAC Name2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C(=O)O
InChIInChI=1S/C15H13ClN2O5S/c1-8(14(21)22)17-12(19)7-18-13(20)11(24-15(18)23)6-9-2-4-10(16)5-3-9/h2-6,8H,7H2,1H3,(H,17,19)(H,21,22)/b11-6-
InChIKeyQSXFIPWUBBIWPR-WDZFZDKYSA-N
XLogP1.97
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 51.97
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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Related Compounds

2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16797909
2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16629981
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6388437
2-[[2-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6385963
(2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 2320591
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
N-(3-chlorophenyl)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124553171
4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126170163
N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 156601400
N'-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-2-hydroxybenzohydrazide
CID 1274184
(2S)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 2384027
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 51330539

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid (CID 16632397) is 2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid is CC(NC(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C(=O)O.
What is the InChIKey of 2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?
The InChIKey is QSXFIPWUBBIWPR-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H13ClN2O5S/c1-8(14(21)22)17-12(19)7-18-13(20)11(24-15(18)23)6-9-2-4-10(16)5-3-9/h2-6,8H,7H2,1H3,(H,17,19)(H,21,22)/b11-6-.
What are the key properties of 2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?
2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid has a molecular weight of 368.80 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 16632397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).