3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one

C23H19ClN4O2S — CID 39966385

IUPAC3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O2S/c1-14-13-19(29)21(26-28(14)16-10-8-15(24)9-11-16)23(30)27-12-4-6-18(27)22-25-17-5-2-3-7-20(17)31-22/h2-3,5,7-11,13,18H,4,6,12H2,1H3/t18-/m0/s1
InChIKeyCKUAVZHTJABMOO-SFHVURJKSA-N
MW450.95 g/mol
LogP4.78
Rot. Bonds3

About 3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one

3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one (PubChem CID 39966385) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one
PubChem CID39966385
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O2S/c1-14-13-19(29)21(26-28(14)16-10-8-15(24)9-11-16)23(30)27-12-4-6-18(27)22-25-17-5-2-3-7-20(17)31-22/h2-3,5,7-11,13,18H,4,6,12H2,1H3/t18-/m0/s1
InChIKeyCKUAVZHTJABMOO-SFHVURJKSA-N
XLogP4.78
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one 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

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 38609020
[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
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 41249317
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone
CID 9400529
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
1-(2-chlorophenyl)-6-methyl-3-(2-phenylpyrrolidine-1-carbonyl)pyridazin-4-one
CID 43041687
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 38610096
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 95568951
6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 38607968

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one?
The IUPAC name of 3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one (CID 39966385) is 3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one?
The canonical SMILES for 3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one?
The InChIKey is CKUAVZHTJABMOO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-14-13-19(29)21(26-28(14)16-10-8-15(24)9-11-16)23(30)27-12-4-6-18(27)22-25-17-5-2-3-7-20(17)31-22/h2-3,5,7-11,13,18H,4,6,12H2,1H3/t18-/m0/s1.
What are the key properties of 3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one?
3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one has a molecular weight of 450.95 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 39966385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).