5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C12H13N3O2S — CID 71378271

IUPAC5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCNc1cc(C=C2SC(=O)NC2=O)ccc1N
InChIInChI=1S/C12H13N3O2S/c1-2-14-9-5-7(3-4-8(9)13)6-10-11(16)15-12(17)18-10/h3-6,14H,2,13H2,1H3,(H,15,16,17)
InChIKeyFXWAMQQROAARFK-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.02
Rot. Bonds3

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

5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71378271) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID71378271
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCNc1cc(C=C2SC(=O)NC2=O)ccc1N
InChIInChI=1S/C12H13N3O2S/c1-2-14-9-5-7(3-4-8(9)13)6-10-11(16)15-12(17)18-10/h3-6,14H,2,13H2,1H3,(H,15,16,17)
InChIKeyFXWAMQQROAARFK-UHFFFAOYSA-N
XLogP2.02
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 71378271) is 5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCNc1cc(C=C2SC(=O)NC2=O)ccc1N.
What is the InChIKey of 5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FXWAMQQROAARFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-14-9-5-7(3-4-8(9)13)6-10-11(16)15-12(17)18-10/h3-6,14H,2,13H2,1H3,(H,15,16,17).
What are the key properties of 5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 263.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-3-(ethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71378271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).