1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one

C23H19N3OS — CID 16584404

IUPAC1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(/C=C/c1ccccc1)C2
InChIInChI=1S/C23H19N3OS/c1-15-22-19(26(25-15)23-24-18-9-5-6-10-21(18)28-23)13-17(14-20(22)27)12-11-16-7-3-2-4-8-16/h2-12,17H,13-14H2,1H3/b12-11+
InChIKeyOKLUFJKMJXMBDZ-VAWYXSNFSA-N
MW385.49 g/mol
LogP5.25
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one

1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one (PubChem CID 16584404) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one
PubChem CID16584404
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(/C=C/c1ccccc1)C2
InChIInChI=1S/C23H19N3OS/c1-15-22-19(26(25-15)23-24-18-9-5-6-10-21(18)28-23)13-17(14-20(22)27)12-11-16-7-3-2-4-8-16/h2-12,17H,13-14H2,1H3/b12-11+
InChIKeyOKLUFJKMJXMBDZ-VAWYXSNFSA-N
XLogP5.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903798
(7R)-4-methyl-7-[(E)-2-phenylethenyl]-2-pyrrolidin-1-yl-7,8-dihydro-6H-quinazolin-5-one
CID 41063393
(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136828561
1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
CID 30328683
(7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 40961426
(4R)-1-(1,3-benzothiazol-2-yl)-3,7-dimethyl-4-(4-methylphenyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92702191
1-[1-(1,3-benzothiazol-2-yl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 66489566
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871240
1-(1,3-benzothiazol-2-yl)-3-methyl-4-pyridin-4-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964933
1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 46702722
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871253
(4R)-1-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871237

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one (CID 16584404) is 1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one is Cc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(/C=C/c1ccccc1)C2.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one?
The InChIKey is OKLUFJKMJXMBDZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H19N3OS/c1-15-22-19(26(25-15)23-24-18-9-5-6-10-21(18)28-23)13-17(14-20(22)27)12-11-16-7-3-2-4-8-16/h2-12,17H,13-14H2,1H3/b12-11+.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one?
1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one has a molecular weight of 385.49 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 16584404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).