4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one

C26H19F3N4OS — CID 56693196

IUPAC4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one
SMILESCc1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c(=O)c1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H19F3N4OS/c1-16-21(31-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18)24(34)33(32-23(16)26(27,28)29)25-30-19-14-8-9-15-20(19)35-25/h2-15,22,31H,1H3
InChIKeyUMITUPVNHRNMNB-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.37
Rot. Bonds5

About 4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one

4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 56693196) has the molecular formula C26H19F3N4OS and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one
PubChem CID56693196
Molecular FormulaC26H19F3N4OS
Molecular Weight492.53 g/mol
Exact Mass492.12
IUPAC Name4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one
SMILESCc1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c(=O)c1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H19F3N4OS/c1-16-21(31-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18)24(34)33(32-23(16)26(27,28)29)25-30-19-14-8-9-15-20(19)35-25/h2-15,22,31H,1H3
InChIKeyUMITUPVNHRNMNB-UHFFFAOYSA-N
XLogP6.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one
CID 56689413
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one
CID 56689371
1-[1-(1,3-benzothiazol-2-yl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 66489566
2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 3130488
1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 46702722
1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976966
5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one
CID 135276771
2-(3,5-diphenylpyrazol-1-yl)-6-methyl-1,3-benzothiazole
CID 86163173
sodium 2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate
CID 23673722
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-chlorobenzamide
CID 2381036
2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 171985739

Frequently Asked Questions

What is the IUPAC name of 4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one (CID 56693196) is 4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one is Cc1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c(=O)c1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is UMITUPVNHRNMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4OS/c1-16-21(31-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18)24(34)33(32-23(16)26(27,28)29)25-30-19-14-8-9-15-20(19)35-25/h2-15,22,31H,1H3.
What are the key properties of 4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one?
4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 492.53 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 56693196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).