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

C13H14N2O2S — CID 2432691

IUPAC(5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIInChI=1S/C13H14N2O2S/c1-9-2-4-10(5-3-9)8-11-12(16)15(7-6-14)13(17)18-11/h2-5,8H,6-7,14H2,1H3/b11-8-
InChIKeyULMJBADUWJWWFN-FLIBITNWSA-N
MW262.33 g/mol
LogP1.99
Rot. Bonds3

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

(5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2432691) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2432691
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIInChI=1S/C13H14N2O2S/c1-9-2-4-10(5-3-9)8-11-12(16)15(7-6-14)13(17)18-11/h2-5,8H,6-7,14H2,1H3/b11-8-
InChIKeyULMJBADUWJWWFN-FLIBITNWSA-N
XLogP1.99
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2432691) is (5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1.
What is the InChIKey of (5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ULMJBADUWJWWFN-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-2-4-10(5-3-9)8-11-12(16)15(7-6-14)13(17)18-11/h2-5,8H,6-7,14H2,1H3/b11-8-.
What are the key properties of (5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 262.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-aminoethyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2432691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).