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

C12H12N2O2S — CID 16783768

IUPAC1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc2ccccc2s1
InChIInChI=1S/C12H12N2O2S/c15-11(16)9-5-3-7-14(9)12-13-8-4-1-2-6-10(8)17-12/h1-2,4,6,9H,3,5,7H2,(H,15,16)
InChIKeyWIVBNGYRUYSJKJ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.35
Rot. Bonds2

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

1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 16783768) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID16783768
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc2ccccc2s1
InChIInChI=1S/C12H12N2O2S/c15-11(16)9-5-3-7-14(9)12-13-8-4-1-2-6-10(8)17-12/h1-2,4,6,9H,3,5,7H2,(H,15,16)
InChIKeyWIVBNGYRUYSJKJ-UHFFFAOYSA-N
XLogP2.35
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370865
ethyl 1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate
CID 18721820
1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 102561478
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid
CID 20618441
1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
CID 56724809
1-(4-ethyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
CID 56724806
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
CID 136589227
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 53212749
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 16783768) is 1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is WIVBNGYRUYSJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-11(16)9-5-3-7-14(9)12-13-8-4-1-2-6-10(8)17-12/h1-2,4,6,9H,3,5,7H2,(H,15,16).
What are the key properties of 1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid?
1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 16783768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).