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

C23H24N2O4S3 — CID 19256089

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

ethyl 4-[6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoate (PubChem CID 19256089) has the molecular formula C23H24N2O4S3 and a molecular weight of 488.66 g/mol. Its IUPAC name is ethyl 4-[6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
• PubChem CID: 19256089
• Molecular Formula: C23H24N2O4S3
• Molecular Weight: 488.66 g/mol
• Exact Mass: 488.09
• IUPAC Name: ethyl 4-[6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1
• InChI: InChI=1S/C23H24N2O4S3/c1-2-29-22(28)16-9-11-17(12-10-16)24-20(26)8-4-3-5-13-25-21(27)19(32-23(25)30)15-18-7-6-14-31-18/h6-7,9-12,14-15H,2-5,8,13H2,1H3,(H,24,26)/b19-15-
• InChIKey: IWRUEGHRYFMQMS-CYVLTUHYSA-N
• XLogP: 5.33
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.66
LogP ≤ 5	5.33
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 ethyl 4-[6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

The IUPAC name of ethyl 4-[6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoate (CID 19256089) is ethyl 4-[6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoate.

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

The canonical SMILES for ethyl 4-[6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1.

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

The InChIKey is IWRUEGHRYFMQMS-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H24N2O4S3/c1-2-29-22(28)16-9-11-17(12-10-16)24-20(26)8-4-3-5-13-25-21(27)19(32-23(25)30)15-18-7-6-14-31-18/h6-7,9-12,14-15H,2-5,8,13H2,1H3,(H,24,26)/b19-15-.

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

ethyl 4-[6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoate has a molecular weight of 488.66 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoylamino]benzoate is sourced from PubChem (CID 19256089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).