2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C18H18N2O6S2 — CID 88996705

About 2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 88996705) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 88996705
• Molecular Formula: C18H18N2O6S2
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.06
• IUPAC Name: 2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCN1/C(=C/C=C2/SC(=S)N(CC(=O)O)C2=O)Oc2ccc(COOC)cc21
• InChI: InChI=1S/C18H18N2O6S2/c1-3-19-12-8-11(10-25-24-2)4-5-13(12)26-15(19)7-6-14-17(23)20(9-16(21)22)18(27)28-14/h4-8H,3,9-10H2,1-2H3,(H,21,22)/b14-6+,15-7-
• InChIKey: PPGRGYUTRQXCRK-QSPLRUFESA-N
• XLogP: 2.65
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 88996705) is 2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCN1/C(=C/C=C2/SC(=S)N(CC(=O)O)C2=O)Oc2ccc(COOC)cc21.

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

The InChIKey is PPGRGYUTRQXCRK-QSPLRUFESA-N. The full InChI is InChI=1S/C18H18N2O6S2/c1-3-19-12-8-11(10-25-24-2)4-5-13(12)26-15(19)7-6-14-17(23)20(9-16(21)22)18(27)28-14/h4-8H,3,9-10H2,1-2H3,(H,21,22)/b14-6+,15-7-.

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

2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 422.48 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 88996705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).