2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline

C20H15FN2S — CID 110826350

IUPAC2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline
SMILESFc1ccc(CNc2ccccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H15FN2S/c21-15-11-9-14(10-12-15)13-22-17-6-2-1-5-16(17)20-23-18-7-3-4-8-19(18)24-20/h1-12,22H,13H2
InChIKeyVWXKGCXYHHHRTR-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.71
Rot. Bonds4

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

2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline (PubChem CID 110826350) has the molecular formula C20H15FN2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline
PubChem CID110826350
Molecular FormulaC20H15FN2S
Molecular Weight334.42 g/mol
Exact Mass334.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline
SMILESFc1ccc(CNc2ccccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H15FN2S/c21-15-11-9-14(10-12-15)13-22-17-6-2-1-5-16(17)20-23-18-7-3-4-8-19(18)24-20/h1-12,22H,13H2
InChIKeyVWXKGCXYHHHRTR-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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Related Compounds

2-(1,3-benzothiazol-2-yl)-N-butylaniline
CID 83380537
2-[4-(4-fluorophenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056267
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 18585984
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
CID 60671832
[2-(1,3-benzothiazol-2-yl)phenyl]-(4-fluorophenyl)methanone
CID 132514009
2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzothiazole bromide
CID 91680084
2-[4-(4-fluorophenyl)sulfanylphenyl]-1,3-benzothiazole
CID 54671861
3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one
CID 4213925
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26708481
2-[2-(4-fluorophenyl)ethyl]-1,3-benzothiazole
CID 56978575
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]benzamide
CID 162385471
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 953197

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline (CID 110826350) is 2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline is Fc1ccc(CNc2ccccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline?
The InChIKey is VWXKGCXYHHHRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2S/c21-15-11-9-14(10-12-15)13-22-17-6-2-1-5-16(17)20-23-18-7-3-4-8-19(18)24-20/h1-12,22H,13H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline?
2-(1,3-benzothiazol-2-yl)-N-[(4-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 2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline is sourced from PubChem (CID 110826350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).