1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid

C20H21FN2O4S2 — CID 4970434

IUPAC1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CCCN1C(=O)C(=Cc2ccccc2F)SC1=S
InChIInChI=1S/C20H21FN2O4S2/c21-14-7-2-1-6-13(14)12-16-18(25)23(20(28)29-16)11-5-9-17(24)22-10-4-3-8-15(22)19(26)27/h1-2,6-7,12,15H,3-5,8-11H2,(H,26,27)
InChIKeyUOADVSDIDJTJJH-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.27
Rot. Bonds6

About 1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid

1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid (PubChem CID 4970434) has the molecular formula C20H21FN2O4S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid
PubChem CID4970434
Molecular FormulaC20H21FN2O4S2
Molecular Weight436.53 g/mol
Exact Mass436.09
IUPAC Name1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CCCN1C(=O)C(=Cc2ccccc2F)SC1=S
InChIInChI=1S/C20H21FN2O4S2/c21-14-7-2-1-6-13(14)12-16-18(25)23(20(28)29-16)11-5-9-17(24)22-10-4-3-8-15(22)19(26)27/h1-2,6-7,12,15H,3-5,8-11H2,(H,26,27)
InChIKeyUOADVSDIDJTJJH-UHFFFAOYSA-N
XLogP3.27
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.27
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-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6225301
(5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7655191
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6225721
11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
(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
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468293
4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 16630358
1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
CID 4870815
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 40986812
(5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 7389756
5-[(2-chlorophenyl)methylidene]-3-[4-[4-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3919348

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid (CID 4970434) is 1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CCCN1C(=O)C(=Cc2ccccc2F)SC1=S.
What is the InChIKey of 1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid?
The InChIKey is UOADVSDIDJTJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S2/c21-14-7-2-1-6-13(14)12-16-18(25)23(20(28)29-16)11-5-9-17(24)22-10-4-3-8-15(22)19(26)27/h1-2,6-7,12,15H,3-5,8-11H2,(H,26,27).
What are the key properties of 1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid?
1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid has a molecular weight of 436.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4970434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).