2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate

C27H31N3O4S2 — CID 6203242

About 2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate

2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate (PubChem CID 6203242) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
• PubChem CID: 6203242
• Molecular Formula: C27H31N3O4S2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.18
• IUPAC Name: 2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
• SMILES: CN(C)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1
• InChI: InChI=1S/C27H31N3O4S2/c1-29(2)17-18-34-26(33)21-12-14-22(15-13-21)28-24(31)11-7-4-8-16-30-25(32)23(36-27(30)35)19-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,19H,4,7-8,11,16-18H2,1-2H3,(H,28,31)/b23-19-
• InChIKey: VJPGJVYILQIDDC-NMWGTECJSA-N
• XLogP: 4.81
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	4.81
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 2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

The IUPAC name of 2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate (CID 6203242) is 2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate.

What is the SMILES notation for 2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

The canonical SMILES for 2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate is CN(C)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1.

What is the InChIKey of 2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

The InChIKey is VJPGJVYILQIDDC-NMWGTECJSA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-29(2)17-18-34-26(33)21-12-14-22(15-13-21)28-24(31)11-7-4-8-16-30-25(32)23(36-27(30)35)19-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,19H,4,7-8,11,16-18H2,1-2H3,(H,28,31)/b23-19-.

What are the key properties of 2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate has a molecular weight of 525.70 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 4-[6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate is sourced from PubChem (CID 6203242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).