(2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate

C18H16FN2O5S- — CID 7641785

IUPAC(2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H17FN2O5S/c19-12-6-4-11(5-7-12)9-14-16(23)21(18(26)27-14)10-15(22)20-8-2-1-3-13(20)17(24)25/h4-7,9,13H,1-3,8,10H2,(H,24,25)/p-1/b14-9-/t13-/m0/s1
InChIKeyAQJLPFIBXDQGAI-GFAPJHNFSA-M
MW391.40 g/mol
LogP0.99
Rot. Bonds4

About (2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate

(2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate (PubChem CID 7641785) has the molecular formula C18H16FN2O5S- and a molecular weight of 391.40 g/mol. Its IUPAC name is (2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate
PubChem CID7641785
Molecular FormulaC18H16FN2O5S-
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Name(2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H17FN2O5S/c19-12-6-4-11(5-7-12)9-14-16(23)21(18(26)27-14)10-15(22)20-8-2-1-3-13(20)17(24)25/h4-7,9,13H,1-3,8,10H2,(H,24,25)/p-1/b14-9-/t13-/m0/s1
InChIKeyAQJLPFIBXDQGAI-GFAPJHNFSA-M
XLogP0.99
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[(4-fluorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 4972922
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126216366
1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid
CID 4975056
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126209292
(5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 92949535
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 41068290
(5Z)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215676
5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 75345968
(5Z)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215798
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126216294
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide
CID 27409969
5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1326915

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate?
The IUPAC name of (2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate (CID 7641785) is (2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for (2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate is O=C([O-])[C@@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O.
What is the InChIKey of (2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate?
The InChIKey is AQJLPFIBXDQGAI-GFAPJHNFSA-M. The full InChI is InChI=1S/C18H17FN2O5S/c19-12-6-4-11(5-7-12)9-14-16(23)21(18(26)27-14)10-15(22)20-8-2-1-3-13(20)17(24)25/h4-7,9,13H,1-3,8,10H2,(H,24,25)/p-1/b14-9-/t13-/m0/s1.
What are the key properties of (2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate?
(2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate has a molecular weight of 391.40 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 7641785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).