(2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid

C22H19BrN2O7S — CID 126259732

About (2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid

(2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126259732) has the molecular formula C22H19BrN2O7S and a molecular weight of 535.37 g/mol. Its IUPAC name is (2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
• PubChem CID: 126259732
• Molecular Formula: C22H19BrN2O7S
• Molecular Weight: 535.37 g/mol
• Exact Mass: 534.01
• IUPAC Name: (2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
• SMILES: COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c1O[C@H](C)C(=O)O
• InChI: InChI=1S/C22H19BrN2O7S/c1-12(21(28)29)32-19-13(4-3-5-16(19)31-2)10-17-20(27)25(22(30)33-17)11-18(26)24-15-8-6-14(23)7-9-15/h3-10,12H,11H2,1-2H3,(H,24,26)(H,28,29)/b17-10-/t12-/m1/s1
• InChIKey: ZPRMSFYXGZVZBF-HJPCULJESA-N
• XLogP: 3.98
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.37
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid (CID 126259732) is (2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c1O[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?

The InChIKey is ZPRMSFYXGZVZBF-HJPCULJESA-N. The full InChI is InChI=1S/C22H19BrN2O7S/c1-12(21(28)29)32-19-13(4-3-5-16(19)31-2)10-17-20(27)25(22(30)33-17)11-18(26)24-15-8-6-14(23)7-9-15/h3-10,12H,11H2,1-2H3,(H,24,26)(H,28,29)/b17-10-/t12-/m1/s1.

What are the key properties of (2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?

(2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 535.37 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126259732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).