(5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride

C14H17ClN2O2S — CID 127024229

IUPAC(5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.NCCN1C(=O)S/C(=C\CCc2ccccc2)C1=O
InChIInChI=1S/C14H16N2O2S.ClH/c15-9-10-16-13(17)12(19-14(16)18)8-4-7-11-5-2-1-3-6-11;/h1-3,5-6,8H,4,7,9-10,15H2;1H/b12-8-;
InChIKeyIEBALHBQLAUBFO-JCTPKUEWSA-N
MW312.82 g/mol
LogP2.58
Rot. Bonds5

About (5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride

(5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 127024229) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is (5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name(5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID127024229
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name(5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.NCCN1C(=O)S/C(=C\CCc2ccccc2)C1=O
InChIInChI=1S/C14H16N2O2S.ClH/c15-9-10-16-13(17)12(19-14(16)18)8-4-7-11-5-2-1-3-6-11;/h1-3,5-6,8H,4,7,9-10,15H2;1H/b12-8-;
InChIKeyIEBALHBQLAUBFO-JCTPKUEWSA-N
XLogP2.58
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.58
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-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of (5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride (CID 127024229) is (5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for (5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for (5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.NCCN1C(=O)S/C(=C\CCc2ccccc2)C1=O.
What is the InChIKey of (5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is IEBALHBQLAUBFO-JCTPKUEWSA-N. The full InChI is InChI=1S/C14H16N2O2S.ClH/c15-9-10-16-13(17)12(19-14(16)18)8-4-7-11-5-2-1-3-6-11;/h1-3,5-6,8H,4,7,9-10,15H2;1H/b12-8-;.
What are the key properties of (5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride?
(5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 312.82 g/mol, XLogP of 2.58, 5 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-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 127024229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).