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

C19H18ClNO8S — CID 163326917

IUPAC3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C1CSC(c2ccccc2O)N1Cc1cc(Cl)ccc1O
InChIInChI=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)
InChIKeyDEXBARVCYPYEHO-UHFFFAOYSA-N
MW455.87 g/mol
LogP2.61
Rot. Bonds4

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 Name3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid
PubChem CID163326917
Molecular FormulaC19H18ClNO8S
Molecular Weight455.87 g/mol
Exact Mass455.04
IUPAC Name3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C1CSC(c2ccccc2O)N1Cc1cc(Cl)ccc1O
InChIInChI=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)
InChIKeyDEXBARVCYPYEHO-UHFFFAOYSA-N
XLogP2.61
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).