2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid

C13H15N3O2S — CID 170326219

IUPAC2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid
SMILESCc1nc2ccc(CN3CCCN3C(=O)O)cc2s1
InChIInChI=1S/C13H15N3O2S/c1-9-14-11-4-3-10(7-12(11)19-9)8-15-5-2-6-16(15)13(17)18/h3-4,7H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyPBOOLKJUJDIFGH-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.71
Rot. Bonds2

About 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid

2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid (PubChem CID 170326219) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid
PubChem CID170326219
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid
SMILESCc1nc2ccc(CN3CCCN3C(=O)O)cc2s1
InChIInChI=1S/C13H15N3O2S/c1-9-14-11-4-3-10(7-12(11)19-9)8-15-5-2-6-16(15)13(17)18/h3-4,7H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyPBOOLKJUJDIFGH-UHFFFAOYSA-N
XLogP2.71
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939
[4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 170575342
2-methyl-6-(pyrazolidin-1-ylmethyl)-1,3-benzothiazole
CID 170326044
2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117376812
ethane;4-[(2-methyl-1,3-benzothiazol-6-yl)methyl]morpholine
CID 145100782
N-(2-aminoethyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidine-3-carboxamide
CID 120837331
(3R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-amine
CID 120845998
N-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-amine
CID 120838011
6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methyl-1,3-benzothiazole
CID 39104953
(3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120836368
2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole
CID 120845855
(3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846823

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid?
The IUPAC name of 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid (CID 170326219) is 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid?
The canonical SMILES for 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid is Cc1nc2ccc(CN3CCCN3C(=O)O)cc2s1.
What is the InChIKey of 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid?
The InChIKey is PBOOLKJUJDIFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-14-11-4-3-10(7-12(11)19-9)8-15-5-2-6-16(15)13(17)18/h3-4,7H,2,5-6,8H2,1H3,(H,17,18).
What are the key properties of 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid?
2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid is sourced from PubChem (CID 170326219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).