2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C23H23Cl2N3O6S — CID 10578368

About 2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 10578368) has the molecular formula C23H23Cl2N3O6S and a molecular weight of 540.43 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 10578368
• Molecular Formula: C23H23Cl2N3O6S
• Molecular Weight: 540.43 g/mol
• Exact Mass: 539.07
• IUPAC Name: 2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: Cc1cc(OCC(=O)NN2C(=O)C(CC(=O)O)SC2c2ccc(Cl)c(Cl)c2)c(C(C)C)cc1N=O
• InChI: InChI=1S/C23H23Cl2N3O6S/c1-11(2)14-8-17(27-33)12(3)6-18(14)34-10-20(29)26-28-22(32)19(9-21(30)31)35-23(28)13-4-5-15(24)16(25)7-13/h4-8,11,19,23H,9-10H2,1-3H3,(H,26,29)(H,30,31)
• InChIKey: LGBIMWINBMZCBM-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 125.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 10578368) is 2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1cc(OCC(=O)NN2C(=O)C(CC(=O)O)SC2c2ccc(Cl)c(Cl)c2)c(C(C)C)cc1N=O.

What is the InChIKey of 2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is LGBIMWINBMZCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O6S/c1-11(2)14-8-17(27-33)12(3)6-18(14)34-10-20(29)26-28-22(32)19(9-21(30)31)35-23(28)13-4-5-15(24)16(25)7-13/h4-8,11,19,23H,9-10H2,1-3H3,(H,26,29)(H,30,31).

What are the key properties of 2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 540.43 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dichlorophenyl)-3-[[2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetyl]amino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 10578368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).