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

C19H14ClNO6S — CID 1303577

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

2-[2-chloro-4-[[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 1303577) has the molecular formula C19H14ClNO6S and a molecular weight of 419.84 g/mol. Its IUPAC name is 2-[2-chloro-4-[[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 1303577
• Molecular Formula: C19H14ClNO6S
• Molecular Weight: 419.84 g/mol
• Exact Mass: 419.02
• IUPAC Name: 2-[2-chloro-4-[[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: COc1ccccc1N1C(=O)SC(=Cc2ccc(OCC(=O)O)c(Cl)c2)C1=O
• InChI: InChI=1S/C19H14ClNO6S/c1-26-15-5-3-2-4-13(15)21-18(24)16(28-19(21)25)9-11-6-7-14(12(20)8-11)27-10-17(22)23/h2-9H,10H2,1H3,(H,22,23)
• InChIKey: FBWJZAJXMSQWHN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.84
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-chloro-4-[[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-chloro-4-[[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 1303577) is 2-[2-chloro-4-[[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-chloro-4-[[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COc1ccccc1N1C(=O)SC(=Cc2ccc(OCC(=O)O)c(Cl)c2)C1=O.

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

The InChIKey is FBWJZAJXMSQWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO6S/c1-26-15-5-3-2-4-13(15)21-18(24)16(28-19(21)25)9-11-6-7-14(12(20)8-11)27-10-17(22)23/h2-9H,10H2,1H3,(H,22,23).

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

2-[2-chloro-4-[[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 419.84 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 1303577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).