4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid

C25H28FN3O6S — CID 21477805

About 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid

4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid (PubChem CID 21477805) has the molecular formula C25H28FN3O6S and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid
• PubChem CID: 21477805
• Molecular Formula: C25H28FN3O6S
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.17
• IUPAC Name: 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid
• SMILES: Cc1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)SC(C(=O)O)C2c2ccccc2F)c1
• InChI: InChI=1S/C25H28FN3O6S/c1-14-8-7-9-15(12-14)28-24(34)27-13-18(30)29-19(16-10-5-6-11-17(16)26)20(22(31)32)36-21(29)23(33)35-25(2,3)4/h5-12,19-21H,13H2,1-4H3,(H,31,32)(H2,27,28,34)
• InChIKey: TZSPIGQDFPSRMU-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid?

The IUPAC name of 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid (CID 21477805) is 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid.

What is the SMILES notation for 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid?

The canonical SMILES for 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid is Cc1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)SC(C(=O)O)C2c2ccccc2F)c1.

What is the InChIKey of 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid?

The InChIKey is TZSPIGQDFPSRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O6S/c1-14-8-7-9-15(12-14)28-24(34)27-13-18(30)29-19(16-10-5-6-11-17(16)26)20(22(31)32)36-21(29)23(33)35-25(2,3)4/h5-12,19-21H,13H2,1-4H3,(H,31,32)(H2,27,28,34).

What are the key properties of 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid?

4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid has a molecular weight of 517.58 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluorophenyl)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-5-carboxylic acid is sourced from PubChem (CID 21477805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).