(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride

C32H33ClN2O2S2 — CID 71655968

IUPAC(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
SMILESCl.O=C1/C(=C/C=C(c2ccccc2)c2ccccc2)SC(=S)N1c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C32H32N2O2S2.ClH/c35-31-30(20-19-29(25-11-4-1-5-12-25)26-13-6-2-7-14-26)38-32(37)34(31)27-15-17-28(18-16-27)36-24-10-23-33-21-8-3-9-22-33;/h1-2,4-7,11-20H,3,8-10,21-24H2;1H/b30-20-;
InChIKeyAJOYQMOJSAGUTE-NKZYNRQGSA-N
MW577.22 g/mol
LogP7.74
Rot. Bonds9

About (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride

(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 71655968) has the molecular formula C32H33ClN2O2S2 and a molecular weight of 577.22 g/mol. Its IUPAC name is (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

Compound Name(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
PubChem CID71655968
Molecular FormulaC32H33ClN2O2S2
Molecular Weight577.22 g/mol
Exact Mass576.17
IUPAC Name(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
SMILESCl.O=C1/C(=C/C=C(c2ccccc2)c2ccccc2)SC(=S)N1c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C32H32N2O2S2.ClH/c35-31-30(20-19-29(25-11-4-1-5-12-25)26-13-6-2-7-14-26)38-32(37)34(31)27-15-17-28(18-16-27)36-24-10-23-33-21-8-3-9-22-33;/h1-2,4-7,11-20H,3,8-10,21-24H2;1H/b30-20-;
InChIKeyAJOYQMOJSAGUTE-NKZYNRQGSA-N
XLogP7.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.22
LogP ≤ 57.74
H-Bond Donors ≤ 50
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'}

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Related Compounds

5-(3,3-diphenylprop-2-enylidene)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
CID 78140257
(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 71655980
(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71655981
3-[4-[(Z)-[3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide
CID 70697173
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
CID 142712230
5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142712174
3-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 78140285
3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
CID 78140278
3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-nitrophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
CID 78140282
4-[4-[(Z)-[3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide
CID 70697174
2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione
CID 168516681
3-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one
CID 11581919

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
The IUPAC name of (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (CID 71655968) is (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.
What is the SMILES notation for (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
The canonical SMILES for (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is Cl.O=C1/C(=C/C=C(c2ccccc2)c2ccccc2)SC(=S)N1c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
The InChIKey is AJOYQMOJSAGUTE-NKZYNRQGSA-N. The full InChI is InChI=1S/C32H32N2O2S2.ClH/c35-31-30(20-19-29(25-11-4-1-5-12-25)26-13-6-2-7-14-26)38-32(37)34(31)27-15-17-28(18-16-27)36-24-10-23-33-21-8-3-9-22-33;/h1-2,4-7,11-20H,3,8-10,21-24H2;1H/b30-20-;.
What are the key properties of (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 577.22 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 71655968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).