2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C16H15F3N4OS — CID 171985739

IUPAC2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCCC/N=C(\C)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C16H15F3N4OS/c1-3-8-20-9(2)12-13(16(17,18)19)22-23(14(12)24)15-21-10-6-4-5-7-11(10)25-15/h4-7,22H,3,8H2,1-2H3/b20-9+
InChIKeyCDAXYUISCZOWNK-AWQFTUOYSA-N
MW368.38 g/mol
LogP4.01
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 171985739) has the molecular formula C16H15F3N4OS and a molecular weight of 368.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID171985739
Molecular FormulaC16H15F3N4OS
Molecular Weight368.38 g/mol
Exact Mass368.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCCC/N=C(\C)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C16H15F3N4OS/c1-3-8-20-9(2)12-13(16(17,18)19)22-23(14(12)24)15-21-10-6-4-5-7-11(10)25-15/h4-7,22H,3,8H2,1-2H3/b20-9+
InChIKeyCDAXYUISCZOWNK-AWQFTUOYSA-N
XLogP4.01
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 3414153
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide
CID 135538541
2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728673
2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 3831804
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-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 3767949
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
2-(1,3-benzothiazol-2-yl)-4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135624652
2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 4300135
2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 3765644

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 171985739) is 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is CCC/N=C(\C)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is CDAXYUISCZOWNK-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H15F3N4OS/c1-3-8-20-9(2)12-13(16(17,18)19)22-23(14(12)24)15-21-10-6-4-5-7-11(10)25-15/h4-7,22H,3,8H2,1-2H3/b20-9+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 368.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 171985739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).