(5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one

C23H20F3N3O2S2 — CID 162610654

IUPAC(5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
SMILESO=C(c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)N1CCNCC1
InChIInChI=1S/C23H20F3N3O2S2/c24-23(25,26)18-3-1-2-16(12-18)14-29-21(31)19(33-22(29)32)13-15-4-6-17(7-5-15)20(30)28-10-8-27-9-11-28/h1-7,12-13,27H,8-11,14H2/b19-13-
InChIKeyNYWCSWLPLHMNFZ-UYRXBGFRSA-N
MW491.56 g/mol
LogP4.15
Rot. Bonds4

About (5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one

(5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one (PubChem CID 162610654) has the molecular formula C23H20F3N3O2S2 and a molecular weight of 491.56 g/mol. Its IUPAC name is (5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
PubChem CID162610654
Molecular FormulaC23H20F3N3O2S2
Molecular Weight491.56 g/mol
Exact Mass491.09
IUPAC Name(5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
SMILESO=C(c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)N1CCNCC1
InChIInChI=1S/C23H20F3N3O2S2/c24-23(25,26)18-3-1-2-16(12-18)14-29-21(31)19(33-22(29)32)13-15-4-6-17(7-5-15)20(30)28-10-8-27-9-11-28/h1-7,12-13,27H,8-11,14H2/b19-13-
InChIKeyNYWCSWLPLHMNFZ-UYRXBGFRSA-N
XLogP4.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide
CID 162610711
4-[(Z)-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 174283042
3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 1361730
(5Z)-5-[[3-(morpholine-4-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 162610715
3-[(3-fluorophenyl)methyl]-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71958204
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 46374116
4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide
CID 42871365
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16629154
4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one
CID 87210783
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 162610680
5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 171136421
4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 119054003

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one (CID 162610654) is (5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one is O=C(c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)N1CCNCC1.
What is the InChIKey of (5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
The InChIKey is NYWCSWLPLHMNFZ-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H20F3N3O2S2/c24-23(25,26)18-3-1-2-16(12-18)14-29-21(31)19(33-22(29)32)13-15-4-6-17(7-5-15)20(30)28-10-8-27-9-11-28/h1-7,12-13,27H,8-11,14H2/b19-13-.
What are the key properties of (5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 491.56 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 162610654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).