ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione

C38H42N4O6S2 — CID 54174891

IUPACethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC.CC.O=C1NC(=O)C(=Cc2ccc(OCCc3ccccn3)cc2)S1.O=C1NC(=O)C(Cc2ccc(OCCc3ccccn3)cc2)S1
InChIInChI=1S/C17H16N2O3S.C17H14N2O3S.2C2H6/c2*20-16-15(23-17(21)19-16)11-12-4-6-14(7-5-12)22-10-8-13-3-1-2-9-18-13;2*1-2/h1-7,9,15H,8,10-11H2,(H,19,20,21);1-7,9,11H,8,10H2,(H,19,20,21);2*1-2H3
InChIKeyOXPJKIRGBKUDIV-UHFFFAOYSA-N
MW714.91 g/mol
LogP7.68
Rot. Bonds11

About ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione

ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 54174891) has the molecular formula C38H42N4O6S2 and a molecular weight of 714.91 g/mol. Its IUPAC name is ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Nameethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID54174891
Molecular FormulaC38H42N4O6S2
Molecular Weight714.91 g/mol
Exact Mass714.25
IUPAC Nameethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC.CC.O=C1NC(=O)C(=Cc2ccc(OCCc3ccccn3)cc2)S1.O=C1NC(=O)C(Cc2ccc(OCCc3ccccn3)cc2)S1
InChIInChI=1S/C17H16N2O3S.C17H14N2O3S.2C2H6/c2*20-16-15(23-17(21)19-16)11-12-4-6-14(7-5-12)22-10-8-13-3-1-2-9-18-13;2*1-2/h1-7,9,15H,8,10-11H2,(H,19,20,21);1-7,9,11H,8,10H2,(H,19,20,21);2*1-2H3
InChIKeyOXPJKIRGBKUDIV-UHFFFAOYSA-N
XLogP7.68
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

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CID 4829
Pioglitazone Hydrochloride
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Leriglitazone
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Mitoglitazone
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5-((4-(2-(1H-Indol-1-yl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione
CID 154005
Pioglitazone, (S)-
CID 29010893
(5Z)-5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 15717185
5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23651402
Alogliptin Benzoate; Pioglitazone Hydrochloride
CID 24764414
5-(4-(2-(5-Ethylpyridin-2-yl)-2-hydroxyethoxy)benzyl)thiazolidine-2,4-dione
CID 9864268
Carboxy Pioglitazone (M-V)
CID 10068721
Deuteropioglitazone, (5R)-
CID 49835993

Frequently Asked Questions

What is the IUPAC name of ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 54174891) is ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC.CC.O=C1NC(=O)C(=Cc2ccc(OCCc3ccccn3)cc2)S1.O=C1NC(=O)C(Cc2ccc(OCCc3ccccn3)cc2)S1.
What is the InChIKey of ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OXPJKIRGBKUDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S.C17H14N2O3S.2C2H6/c2*20-16-15(23-17(21)19-16)11-12-4-6-14(7-5-12)22-10-8-13-3-1-2-9-18-13;2*1-2/h1-7,9,15H,8,10-11H2,(H,19,20,21);1-7,9,11H,8,10H2,(H,19,20,21);2*1-2H3.
What are the key properties of ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 714.91 g/mol, XLogP of 7.68, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54174891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).