1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine

C25H19FN4S — CID 145294507

IUPAC1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine
SMILESC=C(NCc1ccccc1-c1ccc(F)cc1)c1cnn(-c2nc3ccccc3s2)c1
InChIInChI=1S/C25H19FN4S/c1-17(20-15-28-30(16-20)25-29-23-8-4-5-9-24(23)31-25)27-14-19-6-2-3-7-22(19)18-10-12-21(26)13-11-18/h2-13,15-16,27H,1,14H2
InChIKeyFQRRLSFGZMFCGO-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.05
Rot. Bonds6

About 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine

1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine (PubChem CID 145294507) has the molecular formula C25H19FN4S and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine
PubChem CID145294507
Molecular FormulaC25H19FN4S
Molecular Weight426.52 g/mol
Exact Mass426.13
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine
SMILESC=C(NCc1ccccc1-c1ccc(F)cc1)c1cnn(-c2nc3ccccc3s2)c1
InChIInChI=1S/C25H19FN4S/c1-17(20-15-28-30(16-20)25-29-23-8-4-5-9-24(23)31-25)27-14-19-6-2-3-7-22(19)18-10-12-21(26)13-11-18/h2-13,15-16,27H,1,14H2
InChIKeyFQRRLSFGZMFCGO-UHFFFAOYSA-N
XLogP6.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine (CID 145294507) is 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine is C=C(NCc1ccccc1-c1ccc(F)cc1)c1cnn(-c2nc3ccccc3s2)c1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine?
The InChIKey is FQRRLSFGZMFCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4S/c1-17(20-15-28-30(16-20)25-29-23-8-4-5-9-24(23)31-25)27-14-19-6-2-3-7-22(19)18-10-12-21(26)13-11-18/h2-13,15-16,27H,1,14H2.
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine?
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine has a molecular weight of 426.52 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine is sourced from PubChem (CID 145294507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).