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

C23H21N2O4S2- — CID 40891105

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

3-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate (PubChem CID 40891105) has the molecular formula C23H21N2O4S2- and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate.

Molecular Properties

• Compound Name: 3-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
• PubChem CID: 40891105
• Molecular Formula: C23H21N2O4S2-
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.09
• IUPAC Name: 3-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
• SMILES: O=C(CCCCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)[O-])c1
• InChI: InChI=1S/C23H22N2O4S2/c26-20(24-18-11-7-10-17(15-18)22(28)29)12-5-2-6-13-25-21(27)19(31-23(25)30)14-16-8-3-1-4-9-16/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H,24,26)(H,28,29)/p-1/b19-14+
• InChIKey: NSPZWGPIOFEQFR-XMHGGMMESA-M
• XLogP: 3.45
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
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 3-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

The IUPAC name of 3-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate (CID 40891105) is 3-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate.

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

The canonical SMILES for 3-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate is O=C(CCCCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)[O-])c1.

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

The InChIKey is NSPZWGPIOFEQFR-XMHGGMMESA-M. The full InChI is InChI=1S/C23H22N2O4S2/c26-20(24-18-11-7-10-17(15-18)22(28)29)12-5-2-6-13-25-21(27)19(31-23(25)30)14-16-8-3-1-4-9-16/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H,24,26)(H,28,29)/p-1/b19-14+.

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

3-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate has a molecular weight of 453.57 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate is sourced from PubChem (CID 40891105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).