N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

C23H22Br2N2O3S2 — CID 16631252

About N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 16631252) has the molecular formula C23H22Br2N2O3S2 and a molecular weight of 598.38 g/mol. Its IUPAC name is N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 16631252
• Molecular Formula: C23H22Br2N2O3S2
• Molecular Weight: 598.38 g/mol
• Exact Mass: 595.94
• IUPAC Name: N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: O=C(CCCCCN1C(=O)/C(=C/c2cc(Br)cc(Br)c2O)SC1=S)NCc1ccccc1
• InChI: InChI=1S/C23H22Br2N2O3S2/c24-17-11-16(21(29)18(25)13-17)12-19-22(30)27(23(31)32-19)10-6-2-5-9-20(28)26-14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,29H,2,5-6,9-10,14H2,(H,26,28)/b19-12-
• InChIKey: WULFMTFOLVOPSB-UNOMPAQXSA-N
• XLogP: 6.00
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.38
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 16631252) is N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

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

The canonical SMILES for N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is O=C(CCCCCN1C(=O)/C(=C/c2cc(Br)cc(Br)c2O)SC1=S)NCc1ccccc1.

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

The InChIKey is WULFMTFOLVOPSB-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H22Br2N2O3S2/c24-17-11-16(21(29)18(25)13-17)12-19-22(30)27(23(31)32-19)10-6-2-5-9-20(28)26-14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,29H,2,5-6,9-10,14H2,(H,26,28)/b19-12-.

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

N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 598.38 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 16631252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).