5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C21H26N2O4S — CID 4900204

IUPAC5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)SC(=Cc2ccc(C(=O)N3CCCCC3CCO)cc2)C1=O
InChIInChI=1S/C21H26N2O4S/c1-14(2)23-20(26)18(28-21(23)27)13-15-6-8-16(9-7-15)19(25)22-11-4-3-5-17(22)10-12-24/h6-9,13-14,17,24H,3-5,10-12H2,1-2H3
InChIKeyXEUGRNLYBHUVON-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.51
Rot. Bonds5

About 5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 4900204) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID4900204
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)SC(=Cc2ccc(C(=O)N3CCCCC3CCO)cc2)C1=O
InChIInChI=1S/C21H26N2O4S/c1-14(2)23-20(26)18(28-21(23)27)13-15-6-8-16(9-7-15)19(25)22-11-4-3-5-17(22)10-12-24/h6-9,13-14,17,24H,3-5,10-12H2,1-2H3
InChIKeyXEUGRNLYBHUVON-UHFFFAOYSA-N
XLogP3.51
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.51
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-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40986706
5-[(4-fluorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 4972922
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6068547
(5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92946154
(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
3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4971443
4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6342625
[2-(2-hydroxyethyl)piperidin-1-yl]-[6-(propan-2-ylamino)-3-pyridinyl]methanone
CID 84570849
[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95863375
(5Z)-5-[(2-chlorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 6237459
[2-(2-hydroxyethyl)piperidin-1-yl]-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone
CID 110024673

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 4900204) is 5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)SC(=Cc2ccc(C(=O)N3CCCCC3CCO)cc2)C1=O.
What is the InChIKey of 5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is XEUGRNLYBHUVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-14(2)23-20(26)18(28-21(23)27)13-15-6-8-16(9-7-15)19(25)22-11-4-3-5-17(22)10-12-24/h6-9,13-14,17,24H,3-5,10-12H2,1-2H3.
What are the key properties of 5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 402.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4900204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).