1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid

C22H19N3O2S — CID 3360200

IUPAC1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1nc2ccccc2s1)c1ccnc2ccccc12
InChIInChI=1S/C22H19N3O2S/c26-22(27)18-9-5-13-25(18)20(21-24-17-8-3-4-10-19(17)28-21)15-11-12-23-16-7-2-1-6-14(15)16/h1-4,6-8,10-12,18,20H,5,9,13H2,(H,26,27)
InChIKeyJMJIJYCZRUGFRU-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.48
Rot. Bonds4

About 1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid

1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3360200) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3360200
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1nc2ccccc2s1)c1ccnc2ccccc12
InChIInChI=1S/C22H19N3O2S/c26-22(27)18-9-5-13-25(18)20(21-24-17-8-3-4-10-19(17)28-21)15-11-12-23-16-7-2-1-6-14(15)16/h1-4,6-8,10-12,18,20H,5,9,13H2,(H,26,27)
InChIKeyJMJIJYCZRUGFRU-UHFFFAOYSA-N
XLogP4.48
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[phenyl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3323580
1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5169014
1-[pyridin-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3936447
1-[(4-phenylphenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3966351
1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902125
1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3528715
1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3554521
1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5145154
1-[1,3-benzothiazol-2-yl-(5-chloro-2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290693
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196309
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid (CID 3360200) is 1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1nc2ccccc2s1)c1ccnc2ccccc12.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JMJIJYCZRUGFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c26-22(27)18-9-5-13-25(18)20(21-24-17-8-3-4-10-19(17)28-21)15-11-12-23-16-7-2-1-6-14(15)16/h1-4,6-8,10-12,18,20H,5,9,13H2,(H,26,27).
What are the key properties of 1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 389.48 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3360200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).