(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride

C30H38Cl3N3OS3 — CID 89485146

IUPAC(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
SMILESCl.Cl.O=C1/C(=C\c2sc(-c3ccc(Cl)cc3)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2
InChIInChI=1S/C30H36ClN3OS3.2ClH/c31-24-9-7-21(8-10-24)26-18-23(4-2-1-3-13-33-14-11-32-12-15-33)27(37-26)19-28-29(35)34(30(36)38-28)25-17-20-5-6-22(25)16-20;;/h7-10,18-20,22,25,32H,1-6,11-17H2;2*1H/b28-19+;;
InChIKeyJQQZJFLZETUDIZ-WJTVRXJYSA-N
MW659.21 g/mol
LogP7.92
Rot. Bonds9

About (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride

(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (PubChem CID 89485146) has the molecular formula C30H38Cl3N3OS3 and a molecular weight of 659.21 g/mol. Its IUPAC name is (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride.

Molecular Properties

Compound Name(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
PubChem CID89485146
Molecular FormulaC30H38Cl3N3OS3
Molecular Weight659.21 g/mol
Exact Mass657.12
IUPAC Name(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
SMILESCl.Cl.O=C1/C(=C\c2sc(-c3ccc(Cl)cc3)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2
InChIInChI=1S/C30H36ClN3OS3.2ClH/c31-24-9-7-21(8-10-24)26-18-23(4-2-1-3-13-33-14-11-32-12-15-33)27(37-26)19-28-29(35)34(30(36)38-28)25-17-20-5-6-22(25)16-20;;/h7-10,18-20,22,25,32H,1-6,11-17H2;2*1H/b28-19+;;
InChIKeyJQQZJFLZETUDIZ-WJTVRXJYSA-N
XLogP7.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.21
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
The IUPAC name of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (CID 89485146) is (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride.
What is the SMILES notation for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
The canonical SMILES for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is Cl.Cl.O=C1/C(=C\c2sc(-c3ccc(Cl)cc3)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2.
What is the InChIKey of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
The InChIKey is JQQZJFLZETUDIZ-WJTVRXJYSA-N. The full InChI is InChI=1S/C30H36ClN3OS3.2ClH/c31-24-9-7-21(8-10-24)26-18-23(4-2-1-3-13-33-14-11-32-12-15-33)27(37-26)19-28-29(35)34(30(36)38-28)25-17-20-5-6-22(25)16-20;;/h7-10,18-20,22,25,32H,1-6,11-17H2;2*1H/b28-19+;;.
What are the key properties of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride has a molecular weight of 659.21 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is sourced from PubChem (CID 89485146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).