2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid

C18H18Br2N2O5S2 — CID 16631069

About 2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid

2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid (PubChem CID 16631069) has the molecular formula C18H18Br2N2O5S2 and a molecular weight of 566.29 g/mol. Its IUPAC name is 2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid
• PubChem CID: 16631069
• Molecular Formula: C18H18Br2N2O5S2
• Molecular Weight: 566.29 g/mol
• Exact Mass: 563.90
• IUPAC Name: 2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid
• SMILES: O=C(O)CNC(=O)CCCCCN1C(=O)/C(=C/c2cc(Br)cc(Br)c2O)SC1=S
• InChI: InChI=1S/C18H18Br2N2O5S2/c19-11-6-10(16(26)12(20)8-11)7-13-17(27)22(18(28)29-13)5-3-1-2-4-14(23)21-9-15(24)25/h6-8,26H,1-5,9H2,(H,21,23)(H,24,25)/b13-7-
• InChIKey: XQUGQDCFNRFPFU-QPEQYQDCSA-N
• XLogP: 3.88
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.29
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid?

The IUPAC name of 2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid (CID 16631069) is 2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid.

What is the SMILES notation for 2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid?

The canonical SMILES for 2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid is O=C(O)CNC(=O)CCCCCN1C(=O)/C(=C/c2cc(Br)cc(Br)c2O)SC1=S.

What is the InChIKey of 2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid?

The InChIKey is XQUGQDCFNRFPFU-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H18Br2N2O5S2/c19-11-6-10(16(26)12(20)8-11)7-13-17(27)22(18(28)29-13)5-3-1-2-4-14(23)21-9-15(24)25/h6-8,26H,1-5,9H2,(H,21,23)(H,24,25)/b13-7-.

What are the key properties of 2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid?

2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid has a molecular weight of 566.29 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid is sourced from PubChem (CID 16631069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).