3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride

C24H29ClN2O4S2 — CID 78140199

About 3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride

3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 78140199) has the molecular formula C24H29ClN2O4S2 and a molecular weight of 509.09 g/mol. Its IUPAC name is 3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
• PubChem CID: 78140199
• Molecular Formula: C24H29ClN2O4S2
• Molecular Weight: 509.09 g/mol
• Exact Mass: 508.13
• IUPAC Name: 3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
• SMILES: CCN(CC)CCCOc1ccc(N2C(=O)C(=Cc3ccc(O)c(OC)c3)SC2=S)cc1.Cl
• InChI: InChI=1S/C24H28N2O4S2.ClH/c1-4-25(5-2)13-6-14-30-19-10-8-18(9-11-19)26-23(28)22(32-24(26)31)16-17-7-12-20(27)21(15-17)29-3;/h7-12,15-16,27H,4-6,13-14H2,1-3H3;1H
• InChIKey: QXFLGEGIYZVVDP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.09
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?

The IUPAC name of 3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (CID 78140199) is 3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.

What is the SMILES notation for 3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?

The canonical SMILES for 3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is CCN(CC)CCCOc1ccc(N2C(=O)C(=Cc3ccc(O)c(OC)c3)SC2=S)cc1.Cl.

What is the InChIKey of 3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?

The InChIKey is QXFLGEGIYZVVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S2.ClH/c1-4-25(5-2)13-6-14-30-19-10-8-18(9-11-19)26-23(28)22(32-24(26)31)16-17-7-12-20(27)21(15-17)29-3;/h7-12,15-16,27H,4-6,13-14H2,1-3H3;1H.

What are the key properties of 3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?

3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 509.09 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 78140199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).