(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one

C21H17F3N4O2S — CID 92542445

IUPAC(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCOc1ccc(CC/N=C/[C@@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N4O2S/c1-30-14-8-6-13(7-9-14)10-11-25-12-15-18(21(22,23)24)27-28(19(15)29)20-26-16-4-2-3-5-17(16)31-20/h2-9,12,15H,10-11H2,1H3/b25-12+/t15-/m0/s1
InChIKeyUDJSZKQBWLGJJR-FCUAXUHVSA-N
MW446.45 g/mol
LogP4.50
Rot. Bonds6

About (4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one

(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 92542445) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is (4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID92542445
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCOc1ccc(CC/N=C/[C@@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N4O2S/c1-30-14-8-6-13(7-9-14)10-11-25-12-15-18(21(22,23)24)27-28(19(15)29)20-26-16-4-2-3-5-17(16)31-20/h2-9,12,15H,10-11H2,1H3/b25-12+/t15-/m0/s1
InChIKeyUDJSZKQBWLGJJR-FCUAXUHVSA-N
XLogP4.50
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium
CID 9499122
(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
(4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 1270697
3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium
CID 7358638
2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one
CID 9498532
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-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 2882623
2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7358649
1-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90603999
(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one
CID 11898517
2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7339891

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of (4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 92542445) is (4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for (4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one is COc1ccc(CC/N=C/[C@@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1.
What is the InChIKey of (4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is UDJSZKQBWLGJJR-FCUAXUHVSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c1-30-14-8-6-13(7-9-14)10-11-25-12-15-18(21(22,23)24)27-28(19(15)29)20-26-16-4-2-3-5-17(16)31-20/h2-9,12,15H,10-11H2,1H3/b25-12+/t15-/m0/s1.
What are the key properties of (4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one?
(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 446.45 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 92542445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).