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

C23H21N2O5S3- — CID 140637550

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

3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 140637550) has the molecular formula C23H21N2O5S3- and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 140637550
• Molecular Formula: C23H21N2O5S3-
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.06
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: CCN1C(=O)/C(=C\C=C2/Oc3ccc(-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)/p-1/b20-11+,21-12-
• InChIKey: IFPJDYKPIHYTFQ-PXQYURKDSA-M
• XLogP: 4.09
• TPSA: 89.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.09
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 140637550) is 3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCN1C(=O)/C(=C\C=C2/Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])SC1=S.

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

The InChIKey is IFPJDYKPIHYTFQ-PXQYURKDSA-M. 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)/p-1/b20-11+,21-12-.

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

3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 501.63 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 140637550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).