(5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H25FN2O3S2 — CID 6225301

IUPAC(5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2F)SC(=S)N1CCCC(=O)N1CCCCC1CCO
InChIInChI=1S/C21H25FN2O3S2/c22-17-8-2-1-6-15(17)14-18-20(27)24(21(28)29-18)12-5-9-19(26)23-11-4-3-7-16(23)10-13-25/h1-2,6,8,14,16,25H,3-5,7,9-13H2/b18-14-
InChIKeyJRAUWYNRIDEGMG-JXAWBTAJSA-N
MW436.57 g/mol
LogP3.57
Rot. Bonds7

About (5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6225301) has the molecular formula C21H25FN2O3S2 and a molecular weight of 436.57 g/mol. Its IUPAC name is (5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6225301
Molecular FormulaC21H25FN2O3S2
Molecular Weight436.57 g/mol
Exact Mass436.13
IUPAC Name(5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2F)SC(=S)N1CCCC(=O)N1CCCCC1CCO
InChIInChI=1S/C21H25FN2O3S2/c22-17-8-2-1-6-15(17)14-18-20(27)24(21(28)29-18)12-5-9-19(26)23-11-4-3-7-16(23)10-13-25/h1-2,6,8,14,16,25H,3-5,7,9-13H2/b18-14-
InChIKeyJRAUWYNRIDEGMG-JXAWBTAJSA-N
XLogP3.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-fluorophenyl)methylidene]-3-[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7641030
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 40986812
1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid
CID 4970434
(5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7655191
5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4899514
3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4971443
(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
(5Z)-5-[(2-chlorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 6237459
(5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 7389756
(5E)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56730830
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6225301) is (5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccccc2F)SC(=S)N1CCCC(=O)N1CCCCC1CCO.
What is the InChIKey of (5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JRAUWYNRIDEGMG-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H25FN2O3S2/c22-17-8-2-1-6-15(17)14-18-20(27)24(21(28)29-18)12-5-9-19(26)23-11-4-3-7-16(23)10-13-25/h1-2,6,8,14,16,25H,3-5,7,9-13H2/b18-14-.
What are the key properties of (5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.57 g/mol, XLogP of 3.57, 7 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-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6225301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).