(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride

C31H38Cl2F3N3O3S2 — CID 54770182

IUPAC(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
SMILESCl.Cl.O=C1/C(=C/c2oc(-c3ccc(OC(F)(F)F)cc3)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2
InChIInChI=1S/C31H36F3N3O3S2.2ClH/c32-31(33,34)40-24-9-7-21(8-10-24)26-18-23(4-2-1-3-13-36-14-11-35-12-15-36)27(39-26)19-28-29(38)37(30(41)42-28)25-17-20-5-6-22(25)16-20;;/h7-10,18-20,22,25,35H,1-6,11-17H2;2*1H/b28-19-;;
InChIKeyYRYUFSBNPVPLJE-GYKXAUJYSA-N
MW692.70 g/mol
LogP7.70
Rot. Bonds10

About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (PubChem CID 54770182) has the molecular formula C31H38Cl2F3N3O3S2 and a molecular weight of 692.70 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride.

Molecular Properties

Compound Name(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
PubChem CID54770182
Molecular FormulaC31H38Cl2F3N3O3S2
Molecular Weight692.70 g/mol
Exact Mass691.17
IUPAC Name(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
SMILESCl.Cl.O=C1/C(=C/c2oc(-c3ccc(OC(F)(F)F)cc3)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2
InChIInChI=1S/C31H36F3N3O3S2.2ClH/c32-31(33,34)40-24-9-7-21(8-10-24)26-18-23(4-2-1-3-13-36-14-11-35-12-15-36)27(39-26)19-28-29(38)37(30(41)42-28)25-17-20-5-6-22(25)16-20;;/h7-10,18-20,22,25,35H,1-6,11-17H2;2*1H/b28-19-;;
InChIKeyYRYUFSBNPVPLJE-GYKXAUJYSA-N
XLogP7.70
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.70
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (CID 54770182) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride.
What is the SMILES notation for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is Cl.Cl.O=C1/C(=C/c2oc(-c3ccc(OC(F)(F)F)cc3)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2.
What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
The InChIKey is YRYUFSBNPVPLJE-GYKXAUJYSA-N. The full InChI is InChI=1S/C31H36F3N3O3S2.2ClH/c32-31(33,34)40-24-9-7-21(8-10-24)26-18-23(4-2-1-3-13-36-14-11-35-12-15-36)27(39-26)19-28-29(38)37(30(41)42-28)25-17-20-5-6-22(25)16-20;;/h7-10,18-20,22,25,35H,1-6,11-17H2;2*1H/b28-19-;;.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride has a molecular weight of 692.70 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is sourced from PubChem (CID 54770182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).