2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C19H12BrCl2NO5S — CID 3643565

About 2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 3643565) has the molecular formula C19H12BrCl2NO5S and a molecular weight of 517.18 g/mol. Its IUPAC name is 2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 3643565
• Molecular Formula: C19H12BrCl2NO5S
• Molecular Weight: 517.18 g/mol
• Exact Mass: 514.90
• IUPAC Name: 2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(Br)cc1C=C1SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
• InChI: InChI=1S/C19H12BrCl2NO5S/c20-12-2-4-15(28-9-17(24)25)11(6-12)7-16-18(26)23(19(27)29-16)8-10-1-3-13(21)14(22)5-10/h1-7H,8-9H2,(H,24,25)
• InChIKey: CUOZADIQENXMLV-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.18
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 3643565) is 2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1C=C1SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O.

What is the InChIKey of 2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is CUOZADIQENXMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrCl2NO5S/c20-12-2-4-15(28-9-17(24)25)11(6-12)7-16-18(26)23(19(27)29-16)8-10-1-3-13(21)14(22)5-10/h1-7H,8-9H2,(H,24,25).

What are the key properties of 2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 517.18 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 3643565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).