1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one

C21H17ClN4OS — CID 43903798

IUPAC1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2c(Nc3cccc(Cl)c3)nn(-c3nc4ccccc4s3)c2C1
InChIInChI=1S/C21H17ClN4OS/c1-12-9-16-19(17(27)10-12)20(23-14-6-4-5-13(22)11-14)25-26(16)21-24-15-7-2-3-8-18(15)28-21/h2-8,11-12H,9-10H2,1H3,(H,23,25)
InChIKeyUJGADZOIBYSULF-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.64
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one

1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 43903798) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID43903798
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2c(Nc3cccc(Cl)c3)nn(-c3nc4ccccc4s3)c2C1
InChIInChI=1S/C21H17ClN4OS/c1-12-9-16-19(17(27)10-12)20(23-14-6-4-5-13(22)11-14)25-26(16)21-24-15-7-2-3-8-18(15)28-21/h2-8,11-12H,9-10H2,1H3,(H,23,25)
InChIKeyUJGADZOIBYSULF-UHFFFAOYSA-N
XLogP5.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one with MolForge

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Related Compounds

(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 29109202
1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
CID 30328683
3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903714
3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035506
1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 30328867
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
CID 43903818
(6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 29157338
(6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109043
1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903679
1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903684
1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one
CID 16584404
3-(4-methoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035497

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one (CID 43903798) is 1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one is CC1CC(=O)c2c(Nc3cccc(Cl)c3)nn(-c3nc4ccccc4s3)c2C1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is UJGADZOIBYSULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-12-9-16-19(17(27)10-12)20(23-14-6-4-5-13(22)11-14)25-26(16)21-24-15-7-2-3-8-18(15)28-21/h2-8,11-12H,9-10H2,1H3,(H,23,25).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one?
1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 408.91 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 43903798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).