3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide

C31H29Cl2N3O4S2 — CID 58644705

About 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide

3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide (PubChem CID 58644705) has the molecular formula C31H29Cl2N3O4S2 and a molecular weight of 642.63 g/mol. Its IUPAC name is 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
• PubChem CID: 58644705
• Molecular Formula: C31H29Cl2N3O4S2
• Molecular Weight: 642.63 g/mol
• Exact Mass: 641.10
• IUPAC Name: 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(Cl)cc3Cl)ccc2OCCN2CCOCC2)SC1=S)Nc1ccccc1
• InChI: InChI=1S/C31H29Cl2N3O4S2/c32-23-7-8-25(26(33)20-23)21-6-9-27(40-17-14-35-12-15-39-16-13-35)22(18-21)19-28-30(38)36(31(41)42-28)11-10-29(37)34-24-4-2-1-3-5-24/h1-9,18-20H,10-17H2,(H,34,37)/b28-19-
• InChIKey: NAAWJWZRSHOJMR-USHMODERSA-N
• XLogP: 6.60
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	6.60
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-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?

The IUPAC name of 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide (CID 58644705) is 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide.

What is the SMILES notation for 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?

The canonical SMILES for 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(Cl)cc3Cl)ccc2OCCN2CCOCC2)SC1=S)Nc1ccccc1.

What is the InChIKey of 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?

The InChIKey is NAAWJWZRSHOJMR-USHMODERSA-N. The full InChI is InChI=1S/C31H29Cl2N3O4S2/c32-23-7-8-25(26(33)20-23)21-6-9-27(40-17-14-35-12-15-39-16-13-35)22(18-21)19-28-30(38)36(31(41)42-28)11-10-29(37)34-24-4-2-1-3-5-24/h1-9,18-20H,10-17H2,(H,34,37)/b28-19-.

What are the key properties of 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?

3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide has a molecular weight of 642.63 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide is sourced from PubChem (CID 58644705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).