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

C18H22N2O3S — CID 75180724

IUPAC5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OCCNC3CCCCC3)cc2)S1
InChIInChI=1S/C18H22N2O3S/c21-17-16(24-18(22)20-17)12-13-6-8-15(9-7-13)23-11-10-19-14-4-2-1-3-5-14/h6-9,12,14,19H,1-5,10-11H2,(H,20,21,22)
InChIKeyQJGMTHLUFPOPPA-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.31
Rot. Bonds6

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

5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75180724) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75180724
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OCCNC3CCCCC3)cc2)S1
InChIInChI=1S/C18H22N2O3S/c21-17-16(24-18(22)20-17)12-13-6-8-15(9-7-13)23-11-10-19-14-4-2-1-3-5-14/h6-9,12,14,19H,1-5,10-11H2,(H,20,21,22)
InChIKeyQJGMTHLUFPOPPA-UHFFFAOYSA-N
XLogP3.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
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 5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75180724) is 5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(OCCNC3CCCCC3)cc2)S1.
What is the InChIKey of 5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QJGMTHLUFPOPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c21-17-16(24-18(22)20-17)12-13-6-8-15(9-7-13)23-11-10-19-14-4-2-1-3-5-14/h6-9,12,14,19H,1-5,10-11H2,(H,20,21,22).
What are the key properties of 5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 346.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75180724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).