(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid

C14H16N2O4S2 — CID 694997

IUPAC(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CS[C@H](c2ccc([C@@H]3N[C@@H](C(=O)O)CS3)cc2)N1
InChIInChI=1S/C14H16N2O4S2/c17-13(18)9-5-21-11(15-9)7-1-2-8(4-3-7)12-16-10(6-22-12)14(19)20/h1-4,9-12,15-16H,5-6H2,(H,17,18)(H,19,20)/t9-,10-,11-,12-/m1/s1
InChIKeyARVKFUAPAAJAPI-DDHJBXDOSA-N
MW340.43 g/mol
LogP1.26
Rot. Bonds4

About (2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 694997) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID694997
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CS[C@H](c2ccc([C@@H]3N[C@@H](C(=O)O)CS3)cc2)N1
InChIInChI=1S/C14H16N2O4S2/c17-13(18)9-5-21-11(15-9)7-1-2-8(4-3-7)12-16-10(6-22-12)14(19)20/h1-4,9-12,15-16H,5-6H2,(H,17,18)(H,19,20)/t9-,10-,11-,12-/m1/s1
InChIKeyARVKFUAPAAJAPI-DDHJBXDOSA-N
XLogP1.26
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 694997) is (2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@H]1CS[C@H](c2ccc([C@@H]3N[C@@H](C(=O)O)CS3)cc2)N1.
What is the InChIKey of (2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ARVKFUAPAAJAPI-DDHJBXDOSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c17-13(18)9-5-21-11(15-9)7-1-2-8(4-3-7)12-16-10(6-22-12)14(19)20/h1-4,9-12,15-16H,5-6H2,(H,17,18)(H,19,20)/t9-,10-,11-,12-/m1/s1.
What are the key properties of (2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 340.43 g/mol, XLogP of 1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 694997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).