(5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride

C26H30Cl2N2O2S2 — CID 89485175

IUPAC(5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
SMILESCCC(N)CCc1cc(-c2ccc(Cl)cc2)oc1/C=C1/SC(=S)N(C2CC3CCC2C3)C1=O.Cl
InChIInChI=1S/C26H29ClN2O2S2.ClH/c1-2-20(28)10-7-18-13-22(16-5-8-19(27)9-6-16)31-23(18)14-24-25(30)29(26(32)33-24)21-12-15-3-4-17(21)11-15;/h5-6,8-9,13-15,17,20-21H,2-4,7,10-12,28H2,1H3;1H/b24-14+;
InChIKeyIMPUUUTWQNCDLG-SXMBIPSUSA-N
MW537.58 g/mol
LogP7.08
Rot. Bonds7

About (5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride

(5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 89485175) has the molecular formula C26H30Cl2N2O2S2 and a molecular weight of 537.58 g/mol. Its IUPAC name is (5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

Compound Name(5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
PubChem CID89485175
Molecular FormulaC26H30Cl2N2O2S2
Molecular Weight537.58 g/mol
Exact Mass536.11
IUPAC Name(5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
SMILESCCC(N)CCc1cc(-c2ccc(Cl)cc2)oc1/C=C1/SC(=S)N(C2CC3CCC2C3)C1=O.Cl
InChIInChI=1S/C26H29ClN2O2S2.ClH/c1-2-20(28)10-7-18-13-22(16-5-8-19(27)9-6-16)31-23(18)14-24-25(30)29(26(32)33-24)21-12-15-3-4-17(21)11-15;/h5-6,8-9,13-15,17,20-21H,2-4,7,10-12,28H2,1H3;1H/b24-14+;
InChIKeyIMPUUUTWQNCDLG-SXMBIPSUSA-N
XLogP7.08
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
The IUPAC name of (5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (CID 89485175) is (5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.
What is the SMILES notation for (5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
The canonical SMILES for (5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is CCC(N)CCc1cc(-c2ccc(Cl)cc2)oc1/C=C1/SC(=S)N(C2CC3CCC2C3)C1=O.Cl.
What is the InChIKey of (5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
The InChIKey is IMPUUUTWQNCDLG-SXMBIPSUSA-N. The full InChI is InChI=1S/C26H29ClN2O2S2.ClH/c1-2-20(28)10-7-18-13-22(16-5-8-19(27)9-6-16)31-23(18)14-24-25(30)29(26(32)33-24)21-12-15-3-4-17(21)11-15;/h5-6,8-9,13-15,17,20-21H,2-4,7,10-12,28H2,1H3;1H/b24-14+;.
What are the key properties of (5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
(5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 537.58 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-(3-aminopentyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 89485175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).