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

C22H19F3N4O3S — CID 2882623

IUPAC2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCOc1ccc(CC/N=C/c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1OC
InChIInChI=1S/C22H19F3N4O3S/c1-31-16-8-7-13(11-17(16)32-2)9-10-26-12-14-19(22(23,24)25)28-29(20(14)30)21-27-15-5-3-4-6-18(15)33-21/h3-8,11-12,28H,9-10H2,1-2H3/b26-12+
InChIKeyUHKTVXJWLOAFTI-RPPGKUMJSA-N
MW476.48 g/mol
LogP4.47
Rot. Bonds7

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

2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 2882623) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID2882623
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCOc1ccc(CC/N=C/c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1OC
InChIInChI=1S/C22H19F3N4O3S/c1-31-16-8-7-13(11-17(16)32-2)9-10-26-12-14-19(22(23,24)25)28-29(20(14)30)21-27-15-5-3-4-6-18(15)33-21/h3-8,11-12,28H,9-10H2,1-2H3/b26-12+
InChIKeyUHKTVXJWLOAFTI-RPPGKUMJSA-N
XLogP4.47
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 3406506
2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 1117877
2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 1356477
2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 171985739
2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one
CID 4646941
2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
CID 3437886
(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 92542445
N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 3414153
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 9468713
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one
CID 2926568
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)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide
CID 135728743

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 2882623) is 2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is COc1ccc(CC/N=C/c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1OC.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is UHKTVXJWLOAFTI-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c1-31-16-8-7-13(11-17(16)32-2)9-10-26-12-14-19(22(23,24)25)28-29(20(14)30)21-27-15-5-3-4-6-18(15)33-21/h3-8,11-12,28H,9-10H2,1-2H3/b26-12+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 476.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 2882623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).