(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C14H16ClNO3S — CID 93033230

IUPAC(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)[C@H]1SC[C@H](C(=O)O)N1C(=O)c1ccccc1Cl
InChIInChI=1S/C14H16ClNO3S/c1-8(2)13-16(11(7-20-13)14(18)19)12(17)9-5-3-4-6-10(9)15/h3-6,8,11,13H,7H2,1-2H3,(H,18,19)/t11-,13-/m1/s1
InChIKeyKWSYCKBRMYMEQD-DGCLKSJQSA-N
MW313.81 g/mol
LogP2.96
Rot. Bonds3

About (2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 93033230) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is (2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID93033230
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)[C@H]1SC[C@H](C(=O)O)N1C(=O)c1ccccc1Cl
InChIInChI=1S/C14H16ClNO3S/c1-8(2)13-16(11(7-20-13)14(18)19)12(17)9-5-3-4-6-10(9)15/h3-6,8,11,13H,7H2,1-2H3,(H,18,19)/t11-,13-/m1/s1
InChIKeyKWSYCKBRMYMEQD-DGCLKSJQSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033237
3-(3,5-dichlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780666
3-(3-hydroxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780688
3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781568
3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 103400135
(2S,4S)-3-(3-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 7361288
3-(3-hydroxypyridine-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780314
3-[2-(2-hydroxyphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 80721584
(2R,4R)-3-(2-chlorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 809634
(2S,4S)-3-(2-chlorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 809630
3-(2-chlorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 3627194
3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780312

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 93033230) is (2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)[C@H]1SC[C@H](C(=O)O)N1C(=O)c1ccccc1Cl.
What is the InChIKey of (2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KWSYCKBRMYMEQD-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-8(2)13-16(11(7-20-13)14(18)19)12(17)9-5-3-4-6-10(9)15/h3-6,8,11,13H,7H2,1-2H3,(H,18,19)/t11-,13-/m1/s1.
What are the key properties of (2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 313.81 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 93033230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).