2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione

C21H19ClN4O2S — CID 73369355

IUPAC2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCC1NC2NN(c3nc4ccccc4s3)C(=O)C2C(=O)C1Cc1ccccc1Cl
InChIInChI=1S/C21H19ClN4O2S/c1-11-13(10-12-6-2-3-7-14(12)22)18(27)17-19(23-11)25-26(20(17)28)21-24-15-8-4-5-9-16(15)29-21/h2-9,11,13,17,19,23,25H,10H2,1H3
InChIKeyRZWAMGQQRSDRGE-UHFFFAOYSA-N
MW426.93 g/mol
LogP3.16
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione

2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 73369355) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID73369355
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCC1NC2NN(c3nc4ccccc4s3)C(=O)C2C(=O)C1Cc1ccccc1Cl
InChIInChI=1S/C21H19ClN4O2S/c1-11-13(10-12-6-2-3-7-14(12)22)18(27)17-19(23-11)25-26(20(17)28)21-24-15-8-4-5-9-16(15)29-21/h2-9,11,13,17,19,23,25H,10H2,1H3
InChIKeyRZWAMGQQRSDRGE-UHFFFAOYSA-N
XLogP3.16
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
CID 73369351
2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
CID 73369322
2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
CID 73369329
ethane;2-(2,3,5,6-tetramethylpiperazin-1-yl)-1,3-benzothiazole;vanadium
CID 158315434
2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 3767949
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1112253
sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate
CID 23673722
(3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
CID 1079268
(15S,19S)-17-(1,3-benzothiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1115425
2-(1,3-benzothiazol-2-yl)-N-[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 124743636
1-(1,3-benzothiazol-2-yl)-N-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 129031655
N-(1,3-benzothiazol-2-yl)-1-(2-chlorophenyl)methanesulfonamide
CID 17257540

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione (CID 73369355) is 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione is CC1NC2NN(c3nc4ccccc4s3)C(=O)C2C(=O)C1Cc1ccccc1Cl.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is RZWAMGQQRSDRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-11-13(10-12-6-2-3-7-14(12)22)18(27)17-19(23-11)25-26(20(17)28)21-24-15-8-4-5-9-16(15)29-21/h2-9,11,13,17,19,23,25H,10H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 426.93 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 73369355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).