2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid

C15H18N2O2S — CID 65068157

IUPAC2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid
SMILESCC(c1nc2ccccc2s1)N1CCCC1CC(=O)O
InChIInChI=1S/C15H18N2O2S/c1-10(17-8-4-5-11(17)9-14(18)19)15-16-12-6-2-3-7-13(12)20-15/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,19)
InChIKeyZXIHAVLPVPYAIT-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.30
Rot. Bonds4

About 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid

2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid (PubChem CID 65068157) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid
PubChem CID65068157
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid
SMILESCC(c1nc2ccccc2s1)N1CCCC1CC(=O)O
InChIInChI=1S/C15H18N2O2S/c1-10(17-8-4-5-11(17)9-14(18)19)15-16-12-6-2-3-7-13(12)20-15/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,19)
InChIKeyZXIHAVLPVPYAIT-UHFFFAOYSA-N
XLogP3.30
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383182
1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902125
2-[1-[1-(3-hydroxyphenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65068061
1-[1-(1-phenylethyl)pyrrolidin-2-yl]propan-2-one
CID 79546242
1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196309
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3360200
1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3894473
2-[1-[1-(4-ethylphenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067851
2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067951
1-[1,3-benzothiazol-2-yl-(5-chloro-2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290693
1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5145154

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid (CID 65068157) is 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid is CC(c1nc2ccccc2s1)N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is ZXIHAVLPVPYAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10(17-8-4-5-11(17)9-14(18)19)15-16-12-6-2-3-7-13(12)20-15/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid?
2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 290.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 65068157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).