(2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide

C12H13N3O2S — CID 126836110

IUPAC(2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](O)CN1c1nc2ccccc2s1
InChIInChI=1S/C12H13N3O2S/c13-11(17)9-5-7(16)6-15(9)12-14-8-3-1-2-4-10(8)18-12/h1-4,7,9,16H,5-6H2,(H2,13,17)/t7-,9+/m1/s1
InChIKeyQSGRUGYZPGROJY-APPZFPTMSA-N
MW263.32 g/mol
LogP0.72
Rot. Bonds2

About (2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 126836110) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide
PubChem CID126836110
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name(2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](O)CN1c1nc2ccccc2s1
InChIInChI=1S/C12H13N3O2S/c13-11(17)9-5-7(16)6-15(9)12-14-8-3-1-2-4-10(8)18-12/h1-4,7,9,16H,5-6H2,(H2,13,17)/t7-,9+/m1/s1
InChIKeyQSGRUGYZPGROJY-APPZFPTMSA-N
XLogP0.72
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Rwj-56423
CID 5287596
(2S,4R)-1-acetyl-N-(1-(benzo[d]thiazol-2-yl)-5-guanidino-1-oxopentan-2-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 10072255
(2s,4r)-1-acetyl-n-[(1S)-1-(2-benzothiazolylcarbonyl)-4-[[imino(amino)methyl]amino]butyl]-4-hydroxypyrrolidine-2-carboxamide nitrate salt
CID 11785507
Ac-D-aHyp-Arg-benzothiazol-2-yl
CID 44453231
Ac-Hyp-Arg-benzothiazol-2-yl.HCl
CID 45265199
N-(1,3-benzothiazol-2-yl)-2-(2,6-dimethyl-4-morpholinyl)acetamide
CID 6468194
N-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide hydrochloride
CID 42933732
(2S,4R)-1-Acetyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(2-benzothiazolylcarbonyl)butyl]-4-hydroxy-2-pyrrolidinecarboxamide
CID 46936500
N-(1,3-benzothiazol-2-yl)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 168288638
[2-(Benzothiazol-2-ylamino)-5-oxo-4,5-dihydro-3H-imidazol-4-yl]-acetic acid
CID 3147412
N-(1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 5215615
1-{1-[3-(1,3-Benzothiazol-2-YL)propanoyl]-4-piperidyl}-4-hydroxy-N~2~-methyl-2-pyrrolidinecarboxamide
CID 110197394

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide (CID 126836110) is (2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide is NC(=O)[C@@H]1C[C@@H](O)CN1c1nc2ccccc2s1.
What is the InChIKey of (2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is QSGRUGYZPGROJY-APPZFPTMSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-11(17)9-5-7(16)6-15(9)12-14-8-3-1-2-4-10(8)18-12/h1-4,7,9,16H,5-6H2,(H2,13,17)/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 263.32 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 126836110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).