5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid

C18H15N3O3S — CID 124701827

IUPAC5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cn1
InChIInChI=1S/C18H15N3O3S/c22-17(11-7-8-13(18(23)24)19-10-11)21-9-3-5-14(21)16-20-12-4-1-2-6-15(12)25-16/h1-2,4,6-8,10,14H,3,5,9H2,(H,23,24)/t14-/m1/s1
InChIKeyFFHARIQVWOJANB-CQSZACIVSA-N
MW353.40 g/mol
LogP3.37
Rot. Bonds3

About 5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid

5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid (PubChem CID 124701827) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
PubChem CID124701827
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cn1
InChIInChI=1S/C18H15N3O3S/c22-17(11-7-8-13(18(23)24)19-10-11)21-9-3-5-14(21)16-20-12-4-1-2-6-15(12)25-16/h1-2,4,6-8,10,14H,3,5,9H2,(H,23,24)/t14-/m1/s1
InChIKeyFFHARIQVWOJANB-CQSZACIVSA-N
XLogP3.37
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51332361
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 94329999
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 38610096
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 38609020
N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40973540
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 42929733
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid (CID 124701827) is 5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cn1.
What is the InChIKey of 5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid?
The InChIKey is FFHARIQVWOJANB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-17(11-7-8-13(18(23)24)19-10-11)21-9-3-5-14(21)16-20-12-4-1-2-6-15(12)25-16/h1-2,4,6-8,10,14H,3,5,9H2,(H,23,24)/t14-/m1/s1.
What are the key properties of 5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid?
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 124701827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).