2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid

C25H32ClNO3S — CID 4308785

IUPAC2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)c1cc(CN2C(C(=O)O)CSC2c2cccc(Cl)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H32ClNO3S/c1-24(2,3)18-10-15(11-19(21(18)28)25(4,5)6)13-27-20(23(29)30)14-31-22(27)16-8-7-9-17(26)12-16/h7-12,20,22,28H,13-14H2,1-6H3,(H,29,30)
InChIKeyJPJKCKNROOPDRV-UHFFFAOYSA-N
MW462.06 g/mol
LogP6.34
Rot. Bonds4

About 2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid

2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 4308785) has the molecular formula C25H32ClNO3S and a molecular weight of 462.06 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID4308785
Molecular FormulaC25H32ClNO3S
Molecular Weight462.06 g/mol
Exact Mass461.18
IUPAC Name2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)c1cc(CN2C(C(=O)O)CSC2c2cccc(Cl)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H32ClNO3S/c1-24(2,3)18-10-15(11-19(21(18)28)25(4,5)6)13-27-20(23(29)30)14-31-22(27)16-8-7-9-17(26)12-16/h7-12,20,22,28H,13-14H2,1-6H3,(H,29,30)
InChIKeyJPJKCKNROOPDRV-UHFFFAOYSA-N
XLogP6.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.06
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 3627217
2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 3999349
2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 4224474
2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 3572049
2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 3402617
(2R,4S)-2-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096419
3-benzyl-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141031782
3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid
CID 163326917
(2R)-2-(4-chlorophenyl)-3-[[3-[(5-methyl-1,3-oxazol-4-yl)-(2-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172110
(2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141184962
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1-[(2R)-2-(3-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7289124

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid (CID 4308785) is 2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)c1cc(CN2C(C(=O)O)CSC2c2cccc(Cl)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JPJKCKNROOPDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO3S/c1-24(2,3)18-10-15(11-19(21(18)28)25(4,5)6)13-27-20(23(29)30)14-31-22(27)16-8-7-9-17(26)12-16/h7-12,20,22,28H,13-14H2,1-6H3,(H,29,30).
What are the key properties of 2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 462.06 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 4308785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).