6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one

C17H18N4O2S — CID 38607968

IUPAC6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
SMILESCN1N=C(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CCC1=O
InChIInChI=1S/C17H18N4O2S/c1-20-15(22)9-8-12(19-20)17(23)21-10-4-6-13(21)16-18-11-5-2-3-7-14(11)24-16/h2-3,5,7,13H,4,6,8-10H2,1H3/t13-/m0/s1
InChIKeyAUYSCOJIQHIGKK-ZDUSSCGKSA-N
MW342.42 g/mol
LogP2.57
Rot. Bonds2

About 6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one

6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one (PubChem CID 38607968) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
PubChem CID38607968
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
SMILESCN1N=C(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CCC1=O
InChIInChI=1S/C17H18N4O2S/c1-20-15(22)9-8-12(19-20)17(23)21-10-4-6-13(21)16-18-11-5-2-3-7-14(11)24-16/h2-3,5,7,13H,4,6,8-10H2,1H3/t13-/m0/s1
InChIKeyAUYSCOJIQHIGKK-ZDUSSCGKSA-N
XLogP2.57
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94090973
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[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
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 112789748
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 94329999
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 17392059
7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 55582095

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one (CID 38607968) is 6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one is CN1N=C(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CCC1=O.
What is the InChIKey of 6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?
The InChIKey is AUYSCOJIQHIGKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-20-15(22)9-8-12(19-20)17(23)21-10-4-6-13(21)16-18-11-5-2-3-7-14(11)24-16/h2-3,5,7,13H,4,6,8-10H2,1H3/t13-/m0/s1.
What are the key properties of 6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?
6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one has a molecular weight of 342.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 38607968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).