2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid

C18H17Cl2NO4S — CID 19616029

About 2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid

2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 19616029) has the molecular formula C18H17Cl2NO4S and a molecular weight of 414.31 g/mol. Its IUPAC name is 2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 19616029
• Molecular Formula: C18H17Cl2NO4S
• Molecular Weight: 414.31 g/mol
• Exact Mass: 413.03
• IUPAC Name: 2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
• SMILES: COc1ccc(C2NC(C(=O)O)CS2)cc1COc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H17Cl2NO4S/c1-24-15-6-5-10(17-21-14(9-26-17)18(22)23)7-11(15)8-25-16-12(19)3-2-4-13(16)20/h2-7,14,17,21H,8-9H2,1H3,(H,22,23)
• InChIKey: PKAQOXLVBYJPIF-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.31
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of 2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid (CID 19616029) is 2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for 2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for 2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid is COc1ccc(C2NC(C(=O)O)CS2)cc1COc1c(Cl)cccc1Cl.

What is the InChIKey of 2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is PKAQOXLVBYJPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO4S/c1-24-15-6-5-10(17-21-14(9-26-17)18(22)23)7-11(15)8-25-16-12(19)3-2-4-13(16)20/h2-7,14,17,21H,8-9H2,1H3,(H,22,23).

What are the key properties of 2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?

2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 414.31 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 19616029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).