3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione

C10H12N4O2S — CID 77113033

IUPAC3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1cncc1C=C1SC(=O)N(CCN)C1=O
InChIInChI=1S/C10H12N4O2S/c1-13-6-12-5-7(13)4-8-9(15)14(3-2-11)10(16)17-8/h4-6H,2-3,11H2,1H3
InChIKeyDFZAXWIYWHLNAM-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.42
Rot. Bonds3

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

3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 77113033) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID77113033
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1cncc1C=C1SC(=O)N(CCN)C1=O
InChIInChI=1S/C10H12N4O2S/c1-13-6-12-5-7(13)4-8-9(15)14(3-2-11)10(16)17-8/h4-6H,2-3,11H2,1H3
InChIKeyDFZAXWIYWHLNAM-UHFFFAOYSA-N
XLogP0.42
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 77113033) is 3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cn1cncc1C=C1SC(=O)N(CCN)C1=O.
What is the InChIKey of 3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DFZAXWIYWHLNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-13-6-12-5-7(13)4-8-9(15)14(3-2-11)10(16)17-8/h4-6H,2-3,11H2,1H3.
What are the key properties of 3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 252.30 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 77113033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).