(2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

C14H14N2O4S2 — CID 101065479

IUPAC(2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C[C@H]1[C@@H](Sc2nc3ccccc3s2)CN[C@@H]1C(=O)O
InChIInChI=1S/C14H14N2O4S2/c17-11(18)5-7-10(6-15-12(7)13(19)20)22-14-16-8-3-1-2-4-9(8)21-14/h1-4,7,10,12,15H,5-6H2,(H,17,18)(H,19,20)/t7-,10-,12-/m0/s1
InChIKeyWRRXBMRHBIWFML-JWYUURKGSA-N
MW338.41 g/mol
LogP1.90
Rot. Bonds5

About (2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

(2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 101065479) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID101065479
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Name(2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C[C@H]1[C@@H](Sc2nc3ccccc3s2)CN[C@@H]1C(=O)O
InChIInChI=1S/C14H14N2O4S2/c17-11(18)5-7-10(6-15-12(7)13(19)20)22-14-16-8-3-1-2-4-9(8)21-14/h1-4,7,10,12,15H,5-6H2,(H,17,18)(H,19,20)/t7-,10-,12-/m0/s1
InChIKeyWRRXBMRHBIWFML-JWYUURKGSA-N
XLogP1.90
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 23660500
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol
CID 126847658
3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 54156818
2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
CID 71637241
2-pyrrolidin-3-ylsulfanyl-1,3-benzothiazole
CID 62328809
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 66838715
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole;hydrochloride
CID 71637240

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (CID 101065479) is (2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is O=C(O)C[C@H]1[C@@H](Sc2nc3ccccc3s2)CN[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WRRXBMRHBIWFML-JWYUURKGSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c17-11(18)5-7-10(6-15-12(7)13(19)20)22-14-16-8-3-1-2-4-9(8)21-14/h1-4,7,10,12,15H,5-6H2,(H,17,18)(H,19,20)/t7-,10-,12-/m0/s1.
What are the key properties of (2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
(2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101065479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).