[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium

C20H16F3N4O2S+ — CID 9499122

IUPAC[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C/[NH+]=C/[C@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O2S/c1-29-13-8-6-12(7-9-13)10-24-11-14-17(20(21,22)23)26-27(18(14)28)19-25-15-4-2-3-5-16(15)30-19/h2-9,11,14H,10H2,1H3/p+1/b24-11+/t14-/m1/s1
InChIKeyMGUIAECUWDCEMO-VXHUXDJESA-O
MW433.44 g/mol
LogP2.54
Rot. Bonds5

About [(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium

[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium (PubChem CID 9499122) has the molecular formula C20H16F3N4O2S+ and a molecular weight of 433.44 g/mol. Its IUPAC name is [(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium
PubChem CID9499122
Molecular FormulaC20H16F3N4O2S+
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Name[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C/[NH+]=C/[C@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O2S/c1-29-13-8-6-12(7-9-13)10-24-11-14-17(20(21,22)23)26-27(18(14)28)19-25-15-4-2-3-5-16(15)30-19/h2-9,11,14H,10H2,1H3/p+1/b24-11+/t14-/m1/s1
InChIKeyMGUIAECUWDCEMO-VXHUXDJESA-O
XLogP2.54
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.54
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

(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 92542445
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
(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one
CID 11896251
3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate
CID 7317519
(3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 41270698
1-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90603999
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
2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid
CID 1224780
2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 2882623
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 [(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of [(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium (CID 9499122) is [(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium is COc1ccc(C/[NH+]=C/[C@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1.
What is the InChIKey of [(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is MGUIAECUWDCEMO-VXHUXDJESA-O. The full InChI is InChI=1S/C20H15F3N4O2S/c1-29-13-8-6-12(7-9-13)10-24-11-14-17(20(21,22)23)26-27(18(14)28)19-25-15-4-2-3-5-16(15)30-19/h2-9,11,14H,10H2,1H3/p+1/b24-11+/t14-/m1/s1.
What are the key properties of [(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium?
[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 433.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 9499122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).