(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one

C24H20F6N6O2S2 — CID 58642413

IUPAC(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)SC(=S)N1C1CCN(CCc2nn[nH]n2)CC1
InChIInChI=1S/C24H20F6N6O2S2/c25-23(26,27)14-9-13(10-15(11-14)24(28,29)30)18-2-1-17(38-18)12-19-21(37)36(22(39)40-19)16-3-6-35(7-4-16)8-5-20-31-33-34-32-20/h1-2,9-12,16H,3-8H2,(H,31,32,33,34)/b19-12-
InChIKeyVGLACBFLLGDMCN-UNOMPAQXSA-N
MW602.59 g/mol
LogP5.41
Rot. Bonds6

About (5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one

(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one (PubChem CID 58642413) has the molecular formula C24H20F6N6O2S2 and a molecular weight of 602.59 g/mol. Its IUPAC name is (5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one
PubChem CID58642413
Molecular FormulaC24H20F6N6O2S2
Molecular Weight602.59 g/mol
Exact Mass602.10
IUPAC Name(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)SC(=S)N1C1CCN(CCc2nn[nH]n2)CC1
InChIInChI=1S/C24H20F6N6O2S2/c25-23(26,27)14-9-13(10-15(11-14)24(28,29)30)18-2-1-17(38-18)12-19-21(37)36(22(39)40-19)16-3-6-35(7-4-16)8-5-20-31-33-34-32-20/h1-2,9-12,16H,3-8H2,(H,31,32,33,34)/b19-12-
InChIKeyVGLACBFLLGDMCN-UNOMPAQXSA-N
XLogP5.41
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze (5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid
CID 58643234
(5Z)-3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 2177040
3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid
CID 58643022
3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139814900
5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4710503
(5E)-3-cyclooctyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453044
(5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 59571827
3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 5341905
(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
CID 58643210
(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one
CID 58644732
(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6036943
(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870472

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one (CID 58642413) is (5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)SC(=S)N1C1CCN(CCc2nn[nH]n2)CC1.
What is the InChIKey of (5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one?
The InChIKey is VGLACBFLLGDMCN-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H20F6N6O2S2/c25-23(26,27)14-9-13(10-15(11-14)24(28,29)30)18-2-1-17(38-18)12-19-21(37)36(22(39)40-19)16-3-6-35(7-4-16)8-5-20-31-33-34-32-20/h1-2,9-12,16H,3-8H2,(H,31,32,33,34)/b19-12-.
What are the key properties of (5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one?
(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one has a molecular weight of 602.59 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 58642413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).