(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid

C12H12N2O2S — CID 66838715

IUPAC(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NCCC1c1nc2ccccc2s1
InChIInChI=1S/C12H12N2O2S/c15-12(16)10-7(5-6-13-10)11-14-8-3-1-2-4-9(8)17-11/h1-4,7,10,13H,5-6H2,(H,15,16)/t7?,10-/m0/s1
InChIKeyIXICCGYDRQHAKX-MHPPCMCBSA-N
MW248.31 g/mol
LogP1.83
Rot. Bonds2

About (2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid

(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 66838715) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID66838715
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NCCC1c1nc2ccccc2s1
InChIInChI=1S/C12H12N2O2S/c15-12(16)10-7(5-6-13-10)11-14-8-3-1-2-4-9(8)17-11/h1-4,7,10,13H,5-6H2,(H,15,16)/t7?,10-/m0/s1
InChIKeyIXICCGYDRQHAKX-MHPPCMCBSA-N
XLogP1.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576
(2S)-3-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 70380425
3-naphthalen-1-ylpyrrolidine-2-carboxylic acid
CID 79337694
5-(1,3-benzothiazol-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 65171374
2-(1,3-benzothiazol-2-yl)-N,N-dimethylcyclopentan-1-amine
CID 155772629
2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole
CID 158462930
6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one
CID 94097312
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
CID 2121164

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 66838715) is (2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1NCCC1c1nc2ccccc2s1.
What is the InChIKey of (2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is IXICCGYDRQHAKX-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-12(16)10-7(5-6-13-10)11-14-8-3-1-2-4-9(8)17-11/h1-4,7,10,13H,5-6H2,(H,15,16)/t7?,10-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66838715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).