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

C31H31ClN2O3S2 — CID 71655980

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

(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 71655980) has the molecular formula C31H31ClN2O3S2 and a molecular weight of 579.19 g/mol. Its IUPAC name is (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
• PubChem CID: 71655980
• Molecular Formula: C31H31ClN2O3S2
• Molecular Weight: 579.19 g/mol
• Exact Mass: 578.15
• IUPAC Name: (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
• SMILES: Cl.O=C1/C(=C/C=C(c2ccccc2)c2ccccc2)SC(=S)N1c1ccc(OCCCN2CCOCC2)cc1
• InChI: InChI=1S/C31H30N2O3S2.ClH/c34-30-29(17-16-28(24-8-3-1-4-9-24)25-10-5-2-6-11-25)38-31(37)33(30)26-12-14-27(15-13-26)36-21-7-18-32-19-22-35-23-20-32;/h1-6,8-17H,7,18-23H2;1H/b29-17-
• InChIKey: PYKVNRMNBSFOGX-LXGUANRDSA-N
• XLogP: 6.59
• TPSA: 42.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.19
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?

The IUPAC name of (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (CID 71655980) is (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-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-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?

The canonical SMILES for (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is Cl.O=C1/C(=C/C=C(c2ccccc2)c2ccccc2)SC(=S)N1c1ccc(OCCCN2CCOCC2)cc1.

What is the InChIKey of (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?

The InChIKey is PYKVNRMNBSFOGX-LXGUANRDSA-N. The full InChI is InChI=1S/C31H30N2O3S2.ClH/c34-30-29(17-16-28(24-8-3-1-4-9-24)25-10-5-2-6-11-25)38-31(37)33(30)26-12-14-27(15-13-26)36-21-7-18-32-19-22-35-23-20-32;/h1-6,8-17H,7,18-23H2;1H/b29-17-;.

What are the key properties of (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?

(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 579.19 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 71655980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).