(4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one

C17H15F3N4OS — CID 1270697

IUPAC(4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1[C@@H](/C=N/C2CCCC2)C(C(F)(F)F)=NN1c1nc2ccccc2s1
InChIInChI=1S/C17H15F3N4OS/c18-17(19,20)14-11(9-21-10-5-1-2-6-10)15(25)24(23-14)16-22-12-7-3-4-8-13(12)26-16/h3-4,7-11H,1-2,5-6H2/b21-9+/t11-/m0/s1
InChIKeyYLQWJKDVZDOEBK-PQDFQZGZSA-N
MW380.40 g/mol
LogP4.19
Rot. Bonds3

About (4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one

(4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 1270697) has the molecular formula C17H15F3N4OS and a molecular weight of 380.40 g/mol. Its IUPAC name is (4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID1270697
Molecular FormulaC17H15F3N4OS
Molecular Weight380.40 g/mol
Exact Mass380.09
IUPAC Name(4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1[C@@H](/C=N/C2CCCC2)C(C(F)(F)F)=NN1c1nc2ccccc2s1
InChIInChI=1S/C17H15F3N4OS/c18-17(19,20)14-11(9-21-10-5-1-2-6-10)15(25)24(23-14)16-22-12-7-3-4-8-13(12)26-16/h3-4,7-11H,1-2,5-6H2/b21-9+/t11-/m0/s1
InChIKeyYLQWJKDVZDOEBK-PQDFQZGZSA-N
XLogP4.19
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 92542445
[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium
CID 9499122
(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2253497
3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate
CID 7317519
2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one
CID 9498532
3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium
CID 7358638
(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one
CID 11896251
2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one
CID 46499777
(15S,19S)-17-(1,3-benzothiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1115425
1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 16783768
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
(1S,5R)-9-(1,3-benzothiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 163310507

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of (4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 1270697) is (4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for (4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one is O=C1[C@@H](/C=N/C2CCCC2)C(C(F)(F)F)=NN1c1nc2ccccc2s1.
What is the InChIKey of (4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is YLQWJKDVZDOEBK-PQDFQZGZSA-N. The full InChI is InChI=1S/C17H15F3N4OS/c18-17(19,20)14-11(9-21-10-5-1-2-6-10)15(25)24(23-14)16-22-12-7-3-4-8-13(12)26-16/h3-4,7-11H,1-2,5-6H2/b21-9+/t11-/m0/s1.
What are the key properties of (4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
(4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 380.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 1270697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).