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

C20H14FN3O2S — CID 134814587

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(CNc2cccc(-c3nc4ccccc4s3)c2)ccc1F
InChIInChI=1S/C20H14FN3O2S/c21-16-9-8-13(10-18(16)24(25)26)12-22-15-5-3-4-14(11-15)20-23-17-6-1-2-7-19(17)27-20/h1-11,22H,12H2
InChIKeyAMAHKAUFRLYNSS-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.62
Rot. Bonds5

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

3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline (PubChem CID 134814587) has the molecular formula C20H14FN3O2S and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline
PubChem CID134814587
Molecular FormulaC20H14FN3O2S
Molecular Weight379.42 g/mol
Exact Mass379.08
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(CNc2cccc(-c3nc4ccccc4s3)c2)ccc1F
InChIInChI=1S/C20H14FN3O2S/c21-16-9-8-13(10-18(16)24(25)26)12-22-15-5-3-4-14(11-15)20-23-17-6-1-2-7-19(17)27-20/h1-11,22H,12H2
InChIKeyAMAHKAUFRLYNSS-UHFFFAOYSA-N
XLogP5.62
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline
CID 110826435
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 110830164
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168597036
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
1-[(4-fluoro-3-nitrophenyl)methyl]-2-phenylhydrazine
CID 169384360
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
N-[5-(1,3-benzothiazol-2-yl)-2-nitrophenyl]-2-fluorobenzamide
CID 4618088
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 3935522
2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole
CID 126255565

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline (CID 134814587) is 3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cc(CNc2cccc(-c3nc4ccccc4s3)c2)ccc1F.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline?
The InChIKey is AMAHKAUFRLYNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S/c21-16-9-8-13(10-18(16)24(25)26)12-22-15-5-3-4-14(11-15)20-23-17-6-1-2-7-19(17)27-20/h1-11,22H,12H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline?
3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline has a molecular weight of 379.42 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 134814587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).