(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C16H18N2O3S2 — CID 1214147

IUPAC(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccsc1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O
InChIInChI=1S/C16H18N2O3S2/c1-11-5-8-22-12(11)9-13-15(20)18(16(21)23-13)10-14(19)17-6-3-2-4-7-17/h5,8-9H,2-4,6-7,10H2,1H3/b13-9+
InChIKeyXEVXNPJEIJYZFC-UKTHLTGXSA-N
MW350.47 g/mol
LogP3.11
Rot. Bonds3

About (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 1214147) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID1214147
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccsc1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O
InChIInChI=1S/C16H18N2O3S2/c1-11-5-8-22-12(11)9-13-15(20)18(16(21)23-13)10-14(19)17-6-3-2-4-7-17/h5,8-9H,2-4,6-7,10H2,1H3/b13-9+
InChIKeyXEVXNPJEIJYZFC-UKTHLTGXSA-N
XLogP3.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 1214147) is (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is Cc1ccsc1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O.
What is the InChIKey of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is XEVXNPJEIJYZFC-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-11-5-8-22-12(11)9-13-15(20)18(16(21)23-13)10-14(19)17-6-3-2-4-7-17/h5,8-9H,2-4,6-7,10H2,1H3/b13-9+.
What are the key properties of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 350.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1214147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).