4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one

C20H17FN4O2S — CID 135478006

IUPAC4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccc(F)cc4)c3=O)sc2c1
InChIInChI=1S/C20H17FN4O2S/c1-3-27-15-8-9-17-18(10-15)28-20(23-17)22-11-16-12(2)24-25(19(16)26)14-6-4-13(21)5-7-14/h4-11,24H,3H2,1-2H3/b22-11+
InChIKeyLWSCFONHJCBUOV-SSDVNMTOSA-N
MW396.45 g/mol
LogP4.37
Rot. Bonds5

About 4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one

4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135478006) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID135478006
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccc(F)cc4)c3=O)sc2c1
InChIInChI=1S/C20H17FN4O2S/c1-3-27-15-8-9-17-18(10-15)28-20(23-17)22-11-16-12(2)24-25(19(16)26)14-6-4-13(21)5-7-14/h4-11,24H,3H2,1-2H3/b22-11+
InChIKeyLWSCFONHJCBUOV-SSDVNMTOSA-N
XLogP4.37
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135467538
2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 135635044
2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 136824990
2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 135628467
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[5-(methoxymethyl)furan-2-yl]methanimine
CID 23828703
2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941572
5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657599
N-[3-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]acetamide
CID 608904
5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135657877
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597374
(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1338948

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one (CID 135478006) is 4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one is CCOc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccc(F)cc4)c3=O)sc2c1.
What is the InChIKey of 4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is LWSCFONHJCBUOV-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-3-27-15-8-9-17-18(10-15)28-20(23-17)22-11-16-12(2)24-25(19(16)26)14-6-4-13(21)5-7-14/h4-11,24H,3H2,1-2H3/b22-11+.
What are the key properties of 4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 396.45 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135478006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).