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

C30H39Cl3N4OS2 — CID 89485046

IUPAC(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
SMILESCl.Cl.O=C1/C(=C\c2[nH]c(-c3ccc(Cl)cc3)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2
InChIInChI=1S/C30H37ClN4OS2.2ClH/c31-24-9-7-21(8-10-24)25-18-22(4-2-1-3-13-34-14-11-32-12-15-34)26(33-25)19-28-29(36)35(30(37)38-28)27-17-20-5-6-23(27)16-20;;/h7-10,18-20,23,27,32-33H,1-6,11-17H2;2*1H/b28-19+;;
InChIKeyVPZBIILXDWMUTL-WJTVRXJYSA-N
MW642.16 g/mol
LogP7.19
Rot. Bonds9

About (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-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)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (PubChem CID 89485046) has the molecular formula C30H39Cl3N4OS2 and a molecular weight of 642.16 g/mol. Its IUPAC name is (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-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)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
PubChem CID89485046
Molecular FormulaC30H39Cl3N4OS2
Molecular Weight642.16 g/mol
Exact Mass640.16
IUPAC Name(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
SMILESCl.Cl.O=C1/C(=C\c2[nH]c(-c3ccc(Cl)cc3)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2
InChIInChI=1S/C30H37ClN4OS2.2ClH/c31-24-9-7-21(8-10-24)25-18-22(4-2-1-3-13-34-14-11-32-12-15-34)26(33-25)19-28-29(36)35(30(37)38-28)27-17-20-5-6-23(27)16-20;;/h7-10,18-20,23,27,32-33H,1-6,11-17H2;2*1H/b28-19+;;
InChIKeyVPZBIILXDWMUTL-WJTVRXJYSA-N
XLogP7.19
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.16
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-1H-pyrrol-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)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (CID 89485046) is (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-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)-1H-pyrrol-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)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is Cl.Cl.O=C1/C(=C\c2[nH]c(-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)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
The InChIKey is VPZBIILXDWMUTL-WJTVRXJYSA-N. The full InChI is InChI=1S/C30H37ClN4OS2.2ClH/c31-24-9-7-21(8-10-24)25-18-22(4-2-1-3-13-34-14-11-32-12-15-34)26(33-25)19-28-29(36)35(30(37)38-28)27-17-20-5-6-23(27)16-20;;/h7-10,18-20,23,27,32-33H,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)-1H-pyrrol-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)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride has a molecular weight of 642.16 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is sourced from PubChem (CID 89485046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).