2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C19H19F3N4O2S — CID 3831804

IUPAC2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC/C(=N\CC1CCCO1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C19H19F3N4O2S/c1-2-12(23-10-11-6-5-9-28-11)15-16(19(20,21)22)25-26(17(15)27)18-24-13-7-3-4-8-14(13)29-18/h3-4,7-8,11,25H,2,5-6,9-10H2,1H3/b23-12+
InChIKeyANCJRZGSDGEEPT-FSJBWODESA-N
MW424.45 g/mol
LogP4.17
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 3831804) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID3831804
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC/C(=N\CC1CCCO1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C19H19F3N4O2S/c1-2-12(23-10-11-6-5-9-28-11)15-16(19(20,21)22)25-26(17(15)27)18-24-13-7-3-4-8-14(13)29-18/h3-4,7-8,11,25H,2,5-6,9-10H2,1H3/b23-12+
InChIKeyANCJRZGSDGEEPT-FSJBWODESA-N
XLogP4.17
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-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

2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728447
2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 171985739
N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 3414153
2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135747449
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide
CID 135538541
4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide
CID 1045527
4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 2870772
methyl 2-[4-[(E)-N-acetamido-C-ethylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135899432
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 135512909
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644459
2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 135624561
N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 137090272

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 3831804) is 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is CC/C(=N\CC1CCCO1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is ANCJRZGSDGEEPT-FSJBWODESA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-2-12(23-10-11-6-5-9-28-11)15-16(19(20,21)22)25-26(17(15)27)18-24-13-7-3-4-8-14(13)29-18/h3-4,7-8,11,25H,2,5-6,9-10H2,1H3/b23-12+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 424.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3831804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).