3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H21N3O2S2 — CID 4975915

IUPAC3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2ccc(C(=O)N3CCCCC3c3cccnc3)cc2)SC1=S
InChIInChI=1S/C22H21N3O2S2/c1-24-21(27)19(29-22(24)28)13-15-7-9-16(10-8-15)20(26)25-12-3-2-6-18(25)17-5-4-11-23-14-17/h4-5,7-11,13-14,18H,2-3,6,12H2,1H3
InChIKeyLECGNRBODCMJAU-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.28
Rot. Bonds3

About 3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4975915) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4975915
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2ccc(C(=O)N3CCCCC3c3cccnc3)cc2)SC1=S
InChIInChI=1S/C22H21N3O2S2/c1-24-21(27)19(29-22(24)28)13-15-7-9-16(10-8-15)20(26)25-12-3-2-6-18(25)17-5-4-11-23-14-17/h4-5,7-11,13-14,18H,2-3,6,12H2,1H3
InChIKeyLECGNRBODCMJAU-UHFFFAOYSA-N
XLogP4.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
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

(5E)-5-benzylidene-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56730710
1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 4762853
3-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 4969928
(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-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40902154
(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
5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4893994
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
(5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 6237256
(5E)-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 6226853
(5E)-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 92946591
3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 4762852

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4975915) is 3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)C(=Cc2ccc(C(=O)N3CCCCC3c3cccnc3)cc2)SC1=S.
What is the InChIKey of 3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LECGNRBODCMJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-24-21(27)19(29-22(24)28)13-15-7-9-16(10-8-15)20(26)25-12-3-2-6-18(25)17-5-4-11-23-14-17/h4-5,7-11,13-14,18H,2-3,6,12H2,1H3.
What are the key properties of 3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 423.56 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4975915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).