2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid

C18H10BrClFN3O5S — CID 135540995

About 2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid

2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid (PubChem CID 135540995) has the molecular formula C18H10BrClFN3O5S and a molecular weight of 514.72 g/mol. Its IUPAC name is 2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid
• PubChem CID: 135540995
• Molecular Formula: C18H10BrClFN3O5S
• Molecular Weight: 514.72 g/mol
• Exact Mass: 512.92
• IUPAC Name: 2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid
• SMILES: O=C1N/C(=N/c2ccc(C(Br)C(=O)O)c(F)c2)S/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C18H10BrClFN3O5S/c19-15(17(26)27)10-3-2-9(7-12(10)21)22-18-23-16(25)14(30-18)6-8-1-4-11(20)13(5-8)24(28)29/h1-7,15H,(H,26,27)(H,22,23,25)/b14-6+
• InChIKey: BSTQJXCUISEZLN-MKMNVTDBSA-N
• XLogP: 4.80
• TPSA: 121.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.72
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid?

The IUPAC name of 2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid (CID 135540995) is 2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid.

What is the SMILES notation for 2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid?

The canonical SMILES for 2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid is O=C1N/C(=N/c2ccc(C(Br)C(=O)O)c(F)c2)S/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of 2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid?

The InChIKey is BSTQJXCUISEZLN-MKMNVTDBSA-N. The full InChI is InChI=1S/C18H10BrClFN3O5S/c19-15(17(26)27)10-3-2-9(7-12(10)21)22-18-23-16(25)14(30-18)6-8-1-4-11(20)13(5-8)24(28)29/h1-7,15H,(H,26,27)(H,22,23,25)/b14-6+.

What are the key properties of 2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid?

2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid has a molecular weight of 514.72 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 135540995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).