(5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one

C18H17F3N4O2S2 — CID 162670517

IUPAC(5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCN(C)CC/N=C1\NC(=O)/C(=C/c2csc(-c3ccc(OC(F)(F)F)cc3)n2)S1
InChIInChI=1S/C18H17F3N4O2S2/c1-25(2)8-7-22-17-24-15(26)14(29-17)9-12-10-28-16(23-12)11-3-5-13(6-4-11)27-18(19,20)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,24,26)/b14-9-
InChIKeyXEJKNQHFJZZGRP-ZROIWOOFSA-N
MW442.49 g/mol
LogP3.83
Rot. Bonds6

About (5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 162670517) has the molecular formula C18H17F3N4O2S2 and a molecular weight of 442.49 g/mol. Its IUPAC name is (5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID162670517
Molecular FormulaC18H17F3N4O2S2
Molecular Weight442.49 g/mol
Exact Mass442.07
IUPAC Name(5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCN(C)CC/N=C1\NC(=O)/C(=C/c2csc(-c3ccc(OC(F)(F)F)cc3)n2)S1
InChIInChI=1S/C18H17F3N4O2S2/c1-25(2)8-7-22-17-24-15(26)14(29-17)9-12-10-28-16(23-12)11-3-5-13(6-4-11)27-18(19,20)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,24,26)/b14-9-
InChIKeyXEJKNQHFJZZGRP-ZROIWOOFSA-N
XLogP3.83
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one (CID 162670517) is (5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one is CN(C)CC/N=C1\NC(=O)/C(=C/c2csc(-c3ccc(OC(F)(F)F)cc3)n2)S1.
What is the InChIKey of (5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XEJKNQHFJZZGRP-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H17F3N4O2S2/c1-25(2)8-7-22-17-24-15(26)14(29-17)9-12-10-28-16(23-12)11-3-5-13(6-4-11)27-18(19,20)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,24,26)/b14-9-.
What are the key properties of (5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 442.49 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[2-(dimethylamino)ethylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 162670517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).