N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide

C18H10BrCl3N2O3S2 — CID 3388726

About N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide

N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 3388726) has the molecular formula C18H10BrCl3N2O3S2 and a molecular weight of 552.69 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
• PubChem CID: 3388726
• Molecular Formula: C18H10BrCl3N2O3S2
• Molecular Weight: 552.69 g/mol
• Exact Mass: 549.84
• IUPAC Name: N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
• SMILES: O=C(COc1cc(Cl)c(Cl)cc1Cl)NN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S
• InChI: InChI=1S/C18H10BrCl3N2O3S2/c19-10-3-1-9(2-4-10)5-15-17(26)24(18(28)29-15)23-16(25)8-27-14-7-12(21)11(20)6-13(14)22/h1-7H,8H2,(H,23,25)
• InChIKey: LYPHISGFGDTFSS-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide?

The IUPAC name of N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide (CID 3388726) is N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide.

What is the SMILES notation for N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide?

The canonical SMILES for N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide is O=C(COc1cc(Cl)c(Cl)cc1Cl)NN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S.

What is the InChIKey of N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide?

The InChIKey is LYPHISGFGDTFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrCl3N2O3S2/c19-10-3-1-9(2-4-10)5-15-17(26)24(18(28)29-15)23-16(25)8-27-14-7-12(21)11(20)6-13(14)22/h1-7H,8H2,(H,23,25).

What are the key properties of N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide?

N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 552.69 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 3388726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).