(5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

C18H22ClF3N4O2S — CID 87262079

IUPAC(5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.NCCCNC1CCN(c2ccc(C(F)(F)F)cc2/C=C2/SC(=O)NC2=O)C1
InChIInChI=1S/C18H21F3N4O2S.ClH/c19-18(20,21)12-2-3-14(25-7-4-13(10-25)23-6-1-5-22)11(8-12)9-15-16(26)24-17(27)28-15;/h2-3,8-9,13,23H,1,4-7,10,22H2,(H,24,26,27);1H/b15-9+;
InChIKeyRKESULACCHMSQL-NSPIFIKESA-N
MW450.91 g/mol
LogP2.97
Rot. Bonds6

About (5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

(5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 87262079) has the molecular formula C18H22ClF3N4O2S and a molecular weight of 450.91 g/mol. Its IUPAC name is (5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name(5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID87262079
Molecular FormulaC18H22ClF3N4O2S
Molecular Weight450.91 g/mol
Exact Mass450.11
IUPAC Name(5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.NCCCNC1CCN(c2ccc(C(F)(F)F)cc2/C=C2/SC(=O)NC2=O)C1
InChIInChI=1S/C18H21F3N4O2S.ClH/c19-18(20,21)12-2-3-14(25-7-4-13(10-25)23-6-1-5-22)11(8-12)9-15-16(26)24-17(27)28-15;/h2-3,8-9,13,23H,1,4-7,10,22H2,(H,24,26,27);1H/b15-9+;
InChIKeyRKESULACCHMSQL-NSPIFIKESA-N
XLogP2.97
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of (5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 87262079) is (5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for (5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for (5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.NCCCNC1CCN(c2ccc(C(F)(F)F)cc2/C=C2/SC(=O)NC2=O)C1.
What is the InChIKey of (5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is RKESULACCHMSQL-NSPIFIKESA-N. The full InChI is InChI=1S/C18H21F3N4O2S.ClH/c19-18(20,21)12-2-3-14(25-7-4-13(10-25)23-6-1-5-22)11(8-12)9-15-16(26)24-17(27)28-15;/h2-3,8-9,13,23H,1,4-7,10,22H2,(H,24,26,27);1H/b15-9+;.
What are the key properties of (5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
(5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 450.91 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 87262079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).