2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C18H10Br3N3O6S — CID 137063187

About 2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 137063187) has the molecular formula C18H10Br3N3O6S and a molecular weight of 636.07 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 137063187
• Molecular Formula: C18H10Br3N3O6S
• Molecular Weight: 636.07 g/mol
• Exact Mass: 632.78
• IUPAC Name: 2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1Br
• InChI: InChI=1S/C18H10Br3N3O6S/c19-10-6-9(24(28)29)1-2-13(10)22-18-23-17(27)14(31-18)5-8-3-11(20)16(12(21)4-8)30-7-15(25)26/h1-6H,7H2,(H,25,26)(H,22,23,27)/b14-5+
• InChIKey: SFKWKAVSELLOLQ-LHHJGKSTSA-N
• XLogP: 5.24
• TPSA: 131.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.07
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 137063187) is 2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1Br.

What is the InChIKey of 2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is SFKWKAVSELLOLQ-LHHJGKSTSA-N. The full InChI is InChI=1S/C18H10Br3N3O6S/c19-10-6-9(24(28)29)1-2-13(10)22-18-23-17(27)14(31-18)5-8-3-11(20)16(12(21)4-8)30-7-15(25)26/h1-6H,7H2,(H,25,26)(H,22,23,27)/b14-5+.

What are the key properties of 2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 636.07 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 137063187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).