(5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

C13H7ClN2O2S — CID 59039020

IUPAC(5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cc3ccccc3nc2Cl)S1
InChIInChI=1S/C13H7ClN2O2S/c14-11-8(6-10-12(17)16-13(18)19-10)5-7-3-1-2-4-9(7)15-11/h1-6H,(H,16,17,18)/b10-6+
InChIKeyUIOFCEMFKABUAU-UXBLZVDNSA-N
MW290.73 g/mol
LogP3.21
Rot. Bonds1

About (5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 59039020) has the molecular formula C13H7ClN2O2S and a molecular weight of 290.73 g/mol. Its IUPAC name is (5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID59039020
Molecular FormulaC13H7ClN2O2S
Molecular Weight290.73 g/mol
Exact Mass289.99
IUPAC Name(5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cc3ccccc3nc2Cl)S1
InChIInChI=1S/C13H7ClN2O2S/c14-11-8(6-10-12(17)16-13(18)19-10)5-7-3-1-2-4-9(7)15-11/h1-6H,(H,16,17,18)/b10-6+
InChIKeyUIOFCEMFKABUAU-UXBLZVDNSA-N
XLogP3.21
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 59039020) is (5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2cc3ccccc3nc2Cl)S1.
What is the InChIKey of (5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UIOFCEMFKABUAU-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H7ClN2O2S/c14-11-8(6-10-12(17)16-13(18)19-10)5-7-3-1-2-4-9(7)15-11/h1-6H,(H,16,17,18)/b10-6+.
What are the key properties of (5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 290.73 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59039020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).