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

C18H21F3N4O2S — CID 87262513

IUPAC(5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCCNC1CCN(c2ccc(C(F)(F)F)cc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C18H21F3N4O2S/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)/b15-9-
InChIKeyAAILAQAKZGXUBW-DHDCSXOGSA-N
MW414.45 g/mol
LogP2.55
Rot. Bonds6

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

(5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87262513) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is (5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87262513
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name(5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCCNC1CCN(c2ccc(C(F)(F)F)cc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C18H21F3N4O2S/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)/b15-9-
InChIKeyAAILAQAKZGXUBW-DHDCSXOGSA-N
XLogP2.55
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.55
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 (5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87262513) is (5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is NCCCNC1CCN(c2ccc(C(F)(F)F)cc2/C=C2\SC(=O)NC2=O)C1.
What is the InChIKey of (5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AAILAQAKZGXUBW-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/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)/b15-9-.
What are the key properties of (5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 414.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87262513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).