(5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C14H17N3O2S — CID 2329349

IUPAC(5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIInChI=1S/C14H17N3O2S/c1-16(2)11-5-3-10(4-6-11)9-12-13(18)17(8-7-15)14(19)20-12/h3-6,9H,7-8,15H2,1-2H3/b12-9-
InChIKeyBOQIVKJIDMTNLR-XFXZXTDPSA-N
MW291.38 g/mol
LogP1.75
Rot. Bonds4

About (5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2329349) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2329349
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIInChI=1S/C14H17N3O2S/c1-16(2)11-5-3-10(4-6-11)9-12-13(18)17(8-7-15)14(19)20-12/h3-6,9H,7-8,15H2,1-2H3/b12-9-
InChIKeyBOQIVKJIDMTNLR-XFXZXTDPSA-N
XLogP1.75
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 (5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2329349) is (5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1.
What is the InChIKey of (5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BOQIVKJIDMTNLR-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-16(2)11-5-3-10(4-6-11)9-12-13(18)17(8-7-15)14(19)20-12/h3-6,9H,7-8,15H2,1-2H3/b12-9-.
What are the key properties of (5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 291.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2329349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).