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

C18H10Br2Cl2N2O4S — CID 137063223

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

2-[2,6-dibromo-4-[(E)-[2-(2,5-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 137063223) has the molecular formula C18H10Br2Cl2N2O4S and a molecular weight of 581.07 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-[2-(2,5-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(E)-[2-(2,5-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 137063223
• Molecular Formula: C18H10Br2Cl2N2O4S
• Molecular Weight: 581.07 g/mol
• Exact Mass: 577.81
• IUPAC Name: 2-[2,6-dibromo-4-[(E)-[2-(2,5-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1c(Br)cc(/C=C2/S/C(=N\c3cc(Cl)ccc3Cl)NC2=O)cc1Br
• InChI: InChI=1S/C18H10Br2Cl2N2O4S/c19-10-3-8(4-11(20)16(10)28-7-15(25)26)5-14-17(27)24-18(29-14)23-13-6-9(21)1-2-12(13)22/h1-6H,7H2,(H,25,26)(H,23,24,27)/b14-5+
• InChIKey: UNCULIKHPUSPFV-LHHJGKSTSA-N
• XLogP: 5.87
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.07
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2,6-dibromo-4-[(E)-[2-(2,5-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 137063223) is 2-[2,6-dibromo-4-[(E)-[2-(2,5-dichlorophenyl)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-(2,5-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-dibromo-4-[(E)-[2-(2,5-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1c(Br)cc(/C=C2/S/C(=N\c3cc(Cl)ccc3Cl)NC2=O)cc1Br.

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

The InChIKey is UNCULIKHPUSPFV-LHHJGKSTSA-N. The full InChI is InChI=1S/C18H10Br2Cl2N2O4S/c19-10-3-8(4-11(20)16(10)28-7-15(25)26)5-14-17(27)24-18(29-14)23-13-6-9(21)1-2-12(13)22/h1-6H,7H2,(H,25,26)(H,23,24,27)/b14-5+.

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

2-[2,6-dibromo-4-[(E)-[2-(2,5-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 581.07 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(E)-[2-(2,5-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 137063223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).