(4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

C11H9ClN2O4S2 — CID 80704459

IUPAC(4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N2CSC[C@H]2C(=O)O)c1
InChIInChI=1S/C11H9ClN2O4S2/c12-8-2-1-7(4-13)3-10(8)20(17,18)14-6-19-5-9(14)11(15)16/h1-3,9H,5-6H2,(H,15,16)/t9-/m0/s1
InChIKeyVTBDYLNHMKKVER-VIFPVBQESA-N
MW332.79 g/mol
LogP1.36
Rot. Bonds3

About (4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 80704459) has the molecular formula C11H9ClN2O4S2 and a molecular weight of 332.79 g/mol. Its IUPAC name is (4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID80704459
Molecular FormulaC11H9ClN2O4S2
Molecular Weight332.79 g/mol
Exact Mass331.97
IUPAC Name(4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N2CSC[C@H]2C(=O)O)c1
InChIInChI=1S/C11H9ClN2O4S2/c12-8-2-1-7(4-13)3-10(8)20(17,18)14-6-19-5-9(14)11(15)16/h1-3,9H,5-6H2,(H,15,16)/t9-/m0/s1
InChIKeyVTBDYLNHMKKVER-VIFPVBQESA-N
XLogP1.36
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 80696515
3-(5-chloro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361506
(4R)-3-(3-chloro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 61141539
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021
3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43113873
(4R)-3-(2-bromo-4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 61142205
4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 82755462
3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43172981
3-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 103099619
(4R)-3-(2-methoxy-5-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 61142127
3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361529
4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile
CID 81194735

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (CID 80704459) is (4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is N#Cc1ccc(Cl)c(S(=O)(=O)N2CSC[C@H]2C(=O)O)c1.
What is the InChIKey of (4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VTBDYLNHMKKVER-VIFPVBQESA-N. The full InChI is InChI=1S/C11H9ClN2O4S2/c12-8-2-1-7(4-13)3-10(8)20(17,18)14-6-19-5-9(14)11(15)16/h1-3,9H,5-6H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 332.79 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 80704459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).