[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone

C17H14ClN3OS — CID 38610096

IUPAC[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Cl)c1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H14ClN3OS/c18-15-10-11(7-8-19-15)17(22)21-9-3-5-13(21)16-20-12-4-1-2-6-14(12)23-16/h1-2,4,6-8,10,13H,3,5,9H2/t13-/m0/s1
InChIKeyLKHAGAGIKJRLAH-ZDUSSCGKSA-N
MW343.84 g/mol
LogP4.32
Rot. Bonds2

About [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 38610096) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
PubChem CID38610096
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Cl)c1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H14ClN3OS/c18-15-10-11(7-8-19-15)17(22)21-9-3-5-13(21)16-20-12-4-1-2-6-14(12)23-16/h1-2,4,6-8,10,13H,3,5,9H2/t13-/m0/s1
InChIKeyLKHAGAGIKJRLAH-ZDUSSCGKSA-N
XLogP4.32
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 55415894
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 94329999
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 41133959
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41312600

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone?
The IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone (CID 38610096) is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone.
What is the SMILES notation for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone?
The canonical SMILES for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone is O=C(c1ccnc(Cl)c1)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone?
The InChIKey is LKHAGAGIKJRLAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c18-15-10-11(7-8-19-15)17(22)21-9-3-5-13(21)16-20-12-4-1-2-6-14(12)23-16/h1-2,4,6-8,10,13H,3,5,9H2/t13-/m0/s1.
What are the key properties of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone?
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 343.84 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 38610096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).