3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C23H22N2O5S3 — CID 123776006

About 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 123776006) has the molecular formula C23H22N2O5S3 and a molecular weight of 502.64 g/mol. Its IUPAC name is 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 123776006
• Molecular Formula: C23H22N2O5S3
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.07
• IUPAC Name: 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: CCN1C(=O)C(=CC=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)O)SC1=S
• InChI: InChI=1S/C23H22N2O5S3/c1-2-24-22(26)20(32-23(24)31)11-12-21-25(13-6-14-33(27,28)29)18-15-17(9-10-19(18)30-21)16-7-4-3-5-8-16/h3-5,7-12,15H,2,6,13-14H2,1H3,(H,27,28,29)
• InChIKey: IFPJDYKPIHYTFQ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.44
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 123776006) is 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is CCN1C(=O)C(=CC=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)O)SC1=S.

What is the InChIKey of 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is IFPJDYKPIHYTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S3/c1-2-24-22(26)20(32-23(24)31)11-12-21-25(13-6-14-33(27,28)29)18-15-17(9-10-19(18)30-21)16-7-4-3-5-8-16/h3-5,7-12,15H,2,6,13-14H2,1H3,(H,27,28,29).

What are the key properties of 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 502.64 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 123776006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).