(2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid

C14H18ClNO2S — CID 141184962

IUPAC(2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)N1[C@@H](c2ccc(Cl)cc2)SC[C@H]1C(=O)O
InChIInChI=1S/C14H18ClNO2S/c1-14(2,3)16-11(13(17)18)8-19-12(16)9-4-6-10(15)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyNRBDXYPQQVTMDM-NWDGAFQWSA-N
MW299.82 g/mol
LogP3.64
Rot. Bonds2

About (2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 141184962) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is (2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID141184962
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name(2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)N1[C@@H](c2ccc(Cl)cc2)SC[C@H]1C(=O)O
InChIInChI=1S/C14H18ClNO2S/c1-14(2,3)16-11(13(17)18)8-19-12(16)9-4-6-10(15)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyNRBDXYPQQVTMDM-NWDGAFQWSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 1051065
2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 4562858
(2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 42611097
1-[(2S,4R)-2-(4-chlorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 1098245
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4984401
(2R,4S)-2-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096419
tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 25407730
tert-butyl (2R,4S)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 41244220
tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 4544693
1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 67357441
methyl (2S,4R)-2-(4-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 1477729

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 141184962) is (2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)N1[C@@H](c2ccc(Cl)cc2)SC[C@H]1C(=O)O.
What is the InChIKey of (2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NRBDXYPQQVTMDM-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-14(2,3)16-11(13(17)18)8-19-12(16)9-4-6-10(15)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 299.82 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 141184962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).