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

C21H25ClN2O3S — CID 3402617

IUPAC2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCN(CC)c1ccc(CN2C(C(=O)O)CSC2c2cccc(Cl)c2)c(O)c1
InChIInChI=1S/C21H25ClN2O3S/c1-3-23(4-2)17-9-8-15(19(25)11-17)12-24-18(21(26)27)13-28-20(24)14-6-5-7-16(22)10-14/h5-11,18,20,25H,3-4,12-13H2,1-2H3,(H,26,27)
InChIKeySTKXFLLBSFAPCW-UHFFFAOYSA-N
MW420.96 g/mol
LogP4.59
Rot. Bonds7

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

2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3402617) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID3402617
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCN(CC)c1ccc(CN2C(C(=O)O)CSC2c2cccc(Cl)c2)c(O)c1
InChIInChI=1S/C21H25ClN2O3S/c1-3-23(4-2)17-9-8-15(19(25)11-17)12-24-18(21(26)27)13-28-20(24)14-6-5-7-16(22)10-14/h5-11,18,20,25H,3-4,12-13H2,1-2H3,(H,26,27)
InChIKeySTKXFLLBSFAPCW-UHFFFAOYSA-N
XLogP4.59
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid (CID 3402617) is 2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid is CCN(CC)c1ccc(CN2C(C(=O)O)CSC2c2cccc(Cl)c2)c(O)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is STKXFLLBSFAPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-3-23(4-2)17-9-8-15(19(25)11-17)12-24-18(21(26)27)13-28-20(24)14-6-5-7-16(22)10-14/h5-11,18,20,25H,3-4,12-13H2,1-2H3,(H,26,27).
What are the key properties of 2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?
2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 420.96 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3402617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).