2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide

C26H25ClF3N5O3S — CID 123264847

IUPAC2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide
SMILES[H]/N=C/c1cc(C=C2SC(=O)N(CC3CCCN3CC(N)=O)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C26H25ClF3N5O3S/c27-18-5-4-16(20(10-18)26(28,29)30)12-33-21-6-3-15(8-17(21)11-31)9-22-24(37)35(25(38)39-22)13-19-2-1-7-34(19)14-23(32)36/h3-6,8-11,19,31,33H,1-2,7,12-14H2,(H2,32,36)/b22-9?,31-11+
InChIKeyZASRBTFPGBYRRU-HYPHDCHQSA-N
MW580.03 g/mol
LogP4.95
Rot. Bonds9

About 2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide

2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide (PubChem CID 123264847) has the molecular formula C26H25ClF3N5O3S and a molecular weight of 580.03 g/mol. Its IUPAC name is 2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide
PubChem CID123264847
Molecular FormulaC26H25ClF3N5O3S
Molecular Weight580.03 g/mol
Exact Mass579.13
IUPAC Name2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide
SMILES[H]/N=C/c1cc(C=C2SC(=O)N(CC3CCCN3CC(N)=O)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C26H25ClF3N5O3S/c27-18-5-4-16(20(10-18)26(28,29)30)12-33-21-6-3-15(8-17(21)11-31)9-22-24(37)35(25(38)39-22)13-19-2-1-7-34(19)14-23(32)36/h3-6,8-11,19,31,33H,1-2,7,12-14H2,(H2,32,36)/b22-9?,31-11+
InChIKeyZASRBTFPGBYRRU-HYPHDCHQSA-N
XLogP4.95
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.03
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide?
The IUPAC name of 2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide (CID 123264847) is 2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for 2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide?
The canonical SMILES for 2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide is [H]/N=C/c1cc(C=C2SC(=O)N(CC3CCCN3CC(N)=O)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide?
The InChIKey is ZASRBTFPGBYRRU-HYPHDCHQSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3S/c27-18-5-4-16(20(10-18)26(28,29)30)12-33-21-6-3-15(8-17(21)11-31)9-22-24(37)35(25(38)39-22)13-19-2-1-7-34(19)14-23(32)36/h3-6,8-11,19,31,33H,1-2,7,12-14H2,(H2,32,36)/b22-9?,31-11+.
What are the key properties of 2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide?
2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide has a molecular weight of 580.03 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 123264847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).