2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

C23H18BrClN2O7S2 — CID 16628929

About 2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (PubChem CID 16628929) has the molecular formula C23H18BrClN2O7S2 and a molecular weight of 613.90 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
• PubChem CID: 16628929
• Molecular Formula: C23H18BrClN2O7S2
• Molecular Weight: 613.90 g/mol
• Exact Mass: 611.94
• IUPAC Name: 2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
• SMILES: O=C(O)CCC(C(=O)O)N1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(Cl)cc2)SC1=S
• InChI: InChI=1S/C23H18BrClN2O7S2/c24-13-1-7-17(34-11-19(28)26-15-4-2-14(25)3-5-15)12(9-13)10-18-21(31)27(23(35)36-18)16(22(32)33)6-8-20(29)30/h1-5,7,9-10,16H,6,8,11H2,(H,26,28)(H,29,30)(H,32,33)/b18-10-
• InChIKey: FFSASBFLQDTJEB-ZDLGFXPLSA-N
• XLogP: 4.64
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.90
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

The IUPAC name of 2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (CID 16628929) is 2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

What is the SMILES notation for 2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

The canonical SMILES for 2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is O=C(O)CCC(C(=O)O)N1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(Cl)cc2)SC1=S.

What is the InChIKey of 2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

The InChIKey is FFSASBFLQDTJEB-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H18BrClN2O7S2/c24-13-1-7-17(34-11-19(28)26-15-4-2-14(25)3-5-15)12(9-13)10-18-21(31)27(23(35)36-18)16(22(32)33)6-8-20(29)30/h1-5,7,9-10,16H,6,8,11H2,(H,26,28)(H,29,30)(H,32,33)/b18-10-.

What are the key properties of 2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid has a molecular weight of 613.90 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is sourced from PubChem (CID 16628929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).