1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid

C14H16N2O2S — CID 102784109

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2nc3ccccc3s2)C1C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-9-6-7-16(13(9)14(17)18)8-12-15-10-4-2-3-5-11(10)19-12/h2-5,9,13H,6-8H2,1H3,(H,17,18)
InChIKeyNGDKNQWMWCZVQM-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.59
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid

1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102784109) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102784109
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2nc3ccccc3s2)C1C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-9-6-7-16(13(9)14(17)18)8-12-15-10-4-2-3-5-11(10)19-12/h2-5,9,13H,6-8H2,1H3,(H,17,18)
InChIKeyNGDKNQWMWCZVQM-UHFFFAOYSA-N
XLogP2.59
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid
CID 82908778
1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 104631136
3-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102785485
1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 55104966
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 114682379
2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzothiazole
CID 17481056
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8693532
1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83079744
2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104631990

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102784109) is 1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(Cc2nc3ccccc3s2)C1C(=O)O.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is NGDKNQWMWCZVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-6-7-16(13(9)14(17)18)8-12-15-10-4-2-3-5-11(10)19-12/h2-5,9,13H,6-8H2,1H3,(H,17,18).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.59, 3 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-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102784109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).