2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid

C17H14Cl3NO2S — CID 3572049

IUPAC2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cccc(Cl)c2)N1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C17H14Cl3NO2S/c18-12-5-1-3-10(7-12)16-21(14(9-24-16)17(22)23)8-11-4-2-6-13(19)15(11)20/h1-7,14,16H,8-9H2,(H,22,23)
InChIKeyRMMLFMUKKPVCJV-UHFFFAOYSA-N
MW402.73 g/mol
LogP5.35
Rot. Bonds4

About 2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid

2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3572049) has the molecular formula C17H14Cl3NO2S and a molecular weight of 402.73 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID3572049
Molecular FormulaC17H14Cl3NO2S
Molecular Weight402.73 g/mol
Exact Mass400.98
IUPAC Name2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cccc(Cl)c2)N1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C17H14Cl3NO2S/c18-12-5-1-3-10(7-12)16-21(14(9-24-16)17(22)23)8-11-4-2-6-13(19)15(11)20/h1-7,14,16H,8-9H2,(H,22,23)
InChIKeyRMMLFMUKKPVCJV-UHFFFAOYSA-N
XLogP5.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.73
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid (CID 3572049) is 2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(c2cccc(Cl)c2)N1Cc1cccc(Cl)c1Cl.
What is the InChIKey of 2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RMMLFMUKKPVCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO2S/c18-12-5-1-3-10(7-12)16-21(14(9-24-16)17(22)23)8-11-4-2-6-13(19)15(11)20/h1-7,14,16H,8-9H2,(H,22,23).
What are the key properties of 2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 402.73 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3572049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).