(5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H14ClNO4S — CID 2277789

IUPAC(5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(OCCOc3ccccc3Cl)cc2)S1
InChIInChI=1S/C18H14ClNO4S/c19-14-3-1-2-4-15(14)24-10-9-23-13-7-5-12(6-8-13)11-16-17(21)20-18(22)25-16/h1-8,11H,9-10H2,(H,20,21,22)/b16-11+
InChIKeyJAEDKPVRPJPTMF-LFIBNONCSA-N
MW375.83 g/mol
LogP4.12
Rot. Bonds6

About (5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2277789) has the molecular formula C18H14ClNO4S and a molecular weight of 375.83 g/mol. Its IUPAC name is (5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2277789
Molecular FormulaC18H14ClNO4S
Molecular Weight375.83 g/mol
Exact Mass375.03
IUPAC Name(5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(OCCOc3ccccc3Cl)cc2)S1
InChIInChI=1S/C18H14ClNO4S/c19-14-3-1-2-4-15(14)24-10-9-23-13-7-5-12(6-8-13)11-16-17(21)20-18(22)25-16/h1-8,11H,9-10H2,(H,20,21,22)/b16-11+
InChIKeyJAEDKPVRPJPTMF-LFIBNONCSA-N
XLogP4.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2277789) is (5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc(OCCOc3ccccc3Cl)cc2)S1.
What is the InChIKey of (5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JAEDKPVRPJPTMF-LFIBNONCSA-N. The full InChI is InChI=1S/C18H14ClNO4S/c19-14-3-1-2-4-15(14)24-10-9-23-13-7-5-12(6-8-13)11-16-17(21)20-18(22)25-16/h1-8,11H,9-10H2,(H,20,21,22)/b16-11+.
What are the key properties of (5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 375.83 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2277789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).