3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline

C20H15FN2S — CID 110826435

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline
SMILESFc1ccccc1CNc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C20H15FN2S/c21-17-9-2-1-6-15(17)13-22-16-8-5-7-14(12-16)20-23-18-10-3-4-11-19(18)24-20/h1-12,22H,13H2
InChIKeyVMHLZXNUIFLJST-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.71
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline

3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline (PubChem CID 110826435) has the molecular formula C20H15FN2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline
PubChem CID110826435
Molecular FormulaC20H15FN2S
Molecular Weight334.42 g/mol
Exact Mass334.09
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline
SMILESFc1ccccc1CNc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C20H15FN2S/c21-17-9-2-1-6-15(17)13-22-16-8-5-7-14(12-16)20-23-18-10-3-4-11-19(18)24-20/h1-12,22H,13H2
InChIKeyVMHLZXNUIFLJST-UHFFFAOYSA-N
XLogP5.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline (CID 110826435) is 3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline is Fc1ccccc1CNc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline?
The InChIKey is VMHLZXNUIFLJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2S/c21-17-9-2-1-6-15(17)13-22-16-8-5-7-14(12-16)20-23-18-10-3-4-11-19(18)24-20/h1-12,22H,13H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline?
3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline has a molecular weight of 334.42 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline is sourced from PubChem (CID 110826435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).