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

C18H10F4N4OS — CID 1356477

IUPAC2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/c2cccc(F)c2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C18H10F4N4OS/c19-10-4-3-5-11(8-10)23-9-12-15(18(20,21)22)25-26(16(12)27)17-24-13-6-1-2-7-14(13)28-17/h1-9,25H/b23-9+
InChIKeyUGQUBUNJNDVRSE-NUGSKGIGSA-N
MW406.36 g/mol
LogP4.68
Rot. Bonds3

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

2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 1356477) has the molecular formula C18H10F4N4OS and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID1356477
Molecular FormulaC18H10F4N4OS
Molecular Weight406.36 g/mol
Exact Mass406.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/c2cccc(F)c2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C18H10F4N4OS/c19-10-4-3-5-11(8-10)23-9-12-15(18(20,21)22)25-26(16(12)27)17-24-13-6-1-2-7-14(13)28-17/h1-9,25H/b23-9+
InChIKeyUGQUBUNJNDVRSE-NUGSKGIGSA-N
XLogP4.68
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 1356477) is 2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(/C=N/c2cccc(F)c2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is UGQUBUNJNDVRSE-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H10F4N4OS/c19-10-4-3-5-11(8-10)23-9-12-15(18(20,21)22)25-26(16(12)27)17-24-13-6-1-2-7-14(13)28-17/h1-9,25H/b23-9+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 406.36 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1356477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).