(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione

C20H23FN2O4S — CID 40986812

IUPAC(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccccc2F)C(=O)N1CCC(=O)N1CCCC[C@H]1CCO
InChIInChI=1S/C20H23FN2O4S/c21-16-7-2-1-5-14(16)13-17-19(26)23(20(27)28-17)11-8-18(25)22-10-4-3-6-15(22)9-12-24/h1-2,5,7,13,15,24H,3-4,6,8-12H2/b17-13-/t15-/m0/s1
InChIKeyOCUQAWCTDKRJFM-SUCHYCSPSA-N
MW406.48 g/mol
LogP3.02
Rot. Bonds6

About (5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione (PubChem CID 40986812) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is (5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
PubChem CID40986812
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccccc2F)C(=O)N1CCC(=O)N1CCCC[C@H]1CCO
InChIInChI=1S/C20H23FN2O4S/c21-16-7-2-1-5-14(16)13-17-19(26)23(20(27)28-17)11-8-18(25)22-10-4-3-6-15(22)9-12-24/h1-2,5,7,13,15,24H,3-4,6,8-12H2/b17-13-/t15-/m0/s1
InChIKeyOCUQAWCTDKRJFM-SUCHYCSPSA-N
XLogP3.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6225721
(5Z)-5-[(2-chlorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 6237459
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6225301
5-[(4-fluorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 4972922
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7641030
(5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7655191
5-[(2-fluorophenyl)methylidene]-3-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-1,3-thiazolidine-2,4-dione
CID 4894257
(5Z)-5-[(3-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40971413
(5E)-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92946371
(5E)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56730830
1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid
CID 4970434
5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4899514

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione (CID 40986812) is (5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccccc2F)C(=O)N1CCC(=O)N1CCCC[C@H]1CCO.
What is the InChIKey of (5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OCUQAWCTDKRJFM-SUCHYCSPSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c21-16-7-2-1-5-14(16)13-17-19(26)23(20(27)28-17)11-8-18(25)22-10-4-3-6-15(22)9-12-24/h1-2,5,7,13,15,24H,3-4,6,8-12H2/b17-13-/t15-/m0/s1.
What are the key properties of (5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 406.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 40986812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).