3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid

C19H18ClNO8S — CID 163326917

About 3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid

3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid (PubChem CID 163326917) has the molecular formula C19H18ClNO8S and a molecular weight of 455.87 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid.

Molecular Properties

• Compound Name: 3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid
• PubChem CID: 163326917
• Molecular Formula: C19H18ClNO8S
• Molecular Weight: 455.87 g/mol
• Exact Mass: 455.04
• IUPAC Name: 3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid
• SMILES: O=C(O)C(=O)O.O=C(O)C1CSC(c2ccccc2O)N1Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C17H16ClNO4S.C2H2O4/c18-11-5-6-14(20)10(7-11)8-19-13(17(22)23)9-24-16(19)12-3-1-2-4-15(12)21;3-1(4)2(5)6/h1-7,13,16,20-21H,8-9H2,(H,22,23);(H,3,4)(H,5,6)
• InChIKey: DEXBARVCYPYEHO-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 155.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.87
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid?

The IUPAC name of 3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid (CID 163326917) is 3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid.

What is the SMILES notation for 3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid?

The canonical SMILES for 3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid is O=C(O)C(=O)O.O=C(O)C1CSC(c2ccccc2O)N1Cc1cc(Cl)ccc1O.

What is the InChIKey of 3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid?

The InChIKey is DEXBARVCYPYEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4S.C2H2O4/c18-11-5-6-14(20)10(7-11)8-19-13(17(22)23)9-24-16(19)12-3-1-2-4-15(12)21;3-1(4)2(5)6/h1-7,13,16,20-21H,8-9H2,(H,22,23);(H,3,4)(H,5,6).

What are the key properties of 3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid?

3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid has a molecular weight of 455.87 g/mol, XLogP of 2.61, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid is sourced from PubChem (CID 163326917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).