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

C31H41Cl3N4OS2 — CID 89485048

IUPAC(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
SMILESCl.Cl.Cn1c(-c2ccc(Cl)cc2)cc(CCCCCN2CCNCC2)c1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O
InChIInChI=1S/C31H39ClN4OS2.2ClH/c1-34-26(22-8-10-25(32)11-9-22)19-23(5-3-2-4-14-35-15-12-33-13-16-35)27(34)20-29-30(37)36(31(38)39-29)28-18-21-6-7-24(28)17-21;;/h8-11,19-21,24,28,33H,2-7,12-18H2,1H3;2*1H/b29-20-;;
InChIKeyJYCFZNKZDUESNF-HHOLBVMYSA-N
MW656.19 g/mol
LogP7.20
Rot. Bonds9

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

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (PubChem CID 89485048) has the molecular formula C31H41Cl3N4OS2 and a molecular weight of 656.19 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride.

Molecular Properties

Compound Name(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
PubChem CID89485048
Molecular FormulaC31H41Cl3N4OS2
Molecular Weight656.19 g/mol
Exact Mass654.18
IUPAC Name(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
SMILESCl.Cl.Cn1c(-c2ccc(Cl)cc2)cc(CCCCCN2CCNCC2)c1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O
InChIInChI=1S/C31H39ClN4OS2.2ClH/c1-34-26(22-8-10-25(32)11-9-22)19-23(5-3-2-4-14-35-15-12-33-13-16-35)27(34)20-29-30(37)36(31(38)39-29)28-18-21-6-7-24(28)17-21;;/h8-11,19-21,24,28,33H,2-7,12-18H2,1H3;2*1H/b29-20-;;
InChIKeyJYCFZNKZDUESNF-HHOLBVMYSA-N
XLogP7.20
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.19
LogP ≤ 57.20
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 (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride (CID 89485048) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-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-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is Cl.Cl.Cn1c(-c2ccc(Cl)cc2)cc(CCCCCN2CCNCC2)c1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O.
What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
The InChIKey is JYCFZNKZDUESNF-HHOLBVMYSA-N. The full InChI is InChI=1S/C31H39ClN4OS2.2ClH/c1-34-26(22-8-10-25(32)11-9-22)19-23(5-3-2-4-14-35-15-12-33-13-16-35)27(34)20-29-30(37)36(31(38)39-29)28-18-21-6-7-24(28)17-21;;/h8-11,19-21,24,28,33H,2-7,12-18H2,1H3;2*1H/b29-20-;;.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride?
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride has a molecular weight of 656.19 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperazin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride is sourced from PubChem (CID 89485048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).