3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride

C29H30ClN3O4S2 — CID 78140146

About 3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride

3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride (PubChem CID 78140146) has the molecular formula C29H30ClN3O4S2 and a molecular weight of 584.16 g/mol. Its IUPAC name is 3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride
• PubChem CID: 78140146
• Molecular Formula: C29H30ClN3O4S2
• Molecular Weight: 584.16 g/mol
• Exact Mass: 583.14
• IUPAC Name: 3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride
• SMILES: CCN(CC)CCOc1ccc(N2C(=O)C(=Cc3ccc(Oc4cccc(C(N)=O)c4)cc3)SC2=S)cc1.Cl
• InChI: InChI=1S/C29H29N3O4S2.ClH/c1-3-31(4-2)16-17-35-23-14-10-22(11-15-23)32-28(34)26(38-29(32)37)18-20-8-12-24(13-9-20)36-25-7-5-6-21(19-25)27(30)33;/h5-15,18-19H,3-4,16-17H2,1-2H3,(H2,30,33);1H
• InChIKey: WPRUDRHMVHNNAB-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 85.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.16
LogP ≤ 5	6.13
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': '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-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride?

The IUPAC name of 3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride (CID 78140146) is 3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride.

What is the SMILES notation for 3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride?

The canonical SMILES for 3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride is CCN(CC)CCOc1ccc(N2C(=O)C(=Cc3ccc(Oc4cccc(C(N)=O)c4)cc3)SC2=S)cc1.Cl.

What is the InChIKey of 3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride?

The InChIKey is WPRUDRHMVHNNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S2.ClH/c1-3-31(4-2)16-17-35-23-14-10-22(11-15-23)32-28(34)26(38-29(32)37)18-20-8-12-24(13-9-20)36-25-7-5-6-21(19-25)27(30)33;/h5-15,18-19H,3-4,16-17H2,1-2H3,(H2,30,33);1H.

What are the key properties of 3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride?

3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride has a molecular weight of 584.16 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride is sourced from PubChem (CID 78140146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).