2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C19H12BrN3O9S2 — CID 18774124

About 2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 18774124) has the molecular formula C19H12BrN3O9S2 and a molecular weight of 570.36 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 18774124
• Molecular Formula: C19H12BrN3O9S2
• Molecular Weight: 570.36 g/mol
• Exact Mass: 568.92
• IUPAC Name: 2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H12BrN3O9S2/c1-31-14-5-9(6-15-18(26)21(8-16(24)25)19(33)34-15)4-11(20)17(14)32-13-3-2-10(22(27)28)7-12(13)23(29)30/h2-7H,8H2,1H3,(H,24,25)/b15-6+
• InChIKey: JGJKZONXSUEUSV-GIDUJCDVSA-N
• XLogP: 4.35
• TPSA: 162.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.36
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 18774124) is 2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is JGJKZONXSUEUSV-GIDUJCDVSA-N. The full InChI is InChI=1S/C19H12BrN3O9S2/c1-31-14-5-9(6-15-18(26)21(8-16(24)25)19(33)34-15)4-11(20)17(14)32-13-3-2-10(22(27)28)7-12(13)23(29)30/h2-7H,8H2,1H3,(H,24,25)/b15-6+.

What are the key properties of 2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 570.36 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 18774124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).