ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate

C24H22N2O4S3 — CID 2857654

About ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate (PubChem CID 2857654) has the molecular formula C24H22N2O4S3 and a molecular weight of 498.65 g/mol. Its IUPAC name is ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate
• PubChem CID: 2857654
• Molecular Formula: C24H22N2O4S3
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.07
• IUPAC Name: ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate
• SMILES: CCOC(=O)CCN1C(=CC=C2SC(=S)N(c3ccccc3)C2=O)Sc2ccc(OC)cc21
• InChI: InChI=1S/C24H22N2O4S3/c1-3-30-22(27)13-14-25-18-15-17(29-2)9-10-19(18)32-21(25)12-11-20-23(28)26(24(31)33-20)16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3
• InChIKey: BYSNXQGDHUYFDA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 59.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate?

The IUPAC name of ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate (CID 2857654) is ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate?

The canonical SMILES for ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCN1C(=CC=C2SC(=S)N(c3ccccc3)C2=O)Sc2ccc(OC)cc21.

What is the InChIKey of ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate?

The InChIKey is BYSNXQGDHUYFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S3/c1-3-30-22(27)13-14-25-18-15-17(29-2)9-10-19(18)32-21(25)12-11-20-23(28)26(24(31)33-20)16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3.

What are the key properties of ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate?

ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 498.65 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 2857654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).