3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline

C14H11FN2S — CID 65345782

IUPAC3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
SMILESNc1cccc(Cc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C14H11FN2S/c15-10-4-5-13-12(8-10)17-14(18-13)7-9-2-1-3-11(16)6-9/h1-6,8H,7,16H2
InChIKeyOZAOVPQGGZDVDA-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.61
Rot. Bonds2

About 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline

3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline (PubChem CID 65345782) has the molecular formula C14H11FN2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
PubChem CID65345782
Molecular FormulaC14H11FN2S
Molecular Weight258.32 g/mol
Exact Mass258.06
IUPAC Name3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
SMILESNc1cccc(Cc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C14H11FN2S/c15-10-4-5-13-12(8-10)17-14(18-13)7-9-2-1-3-11(16)6-9/h1-6,8H,7,16H2
InChIKeyOZAOVPQGGZDVDA-UHFFFAOYSA-N
XLogP3.61
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 79147705
3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345737
4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]phenol
CID 43306339
2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine
CID 66204024
3-(5-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 43305639
3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54173344
3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline
CID 79148962
3-[(2,5-difluorophenyl)methyl]aniline
CID 116925761
4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
CID 82688216
3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
CID 107579603
2-(naphthalen-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 66203826
2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole
CID 50850071

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The IUPAC name of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline (CID 65345782) is 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline is Nc1cccc(Cc2nc3cc(F)ccc3s2)c1.
What is the InChIKey of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The InChIKey is OZAOVPQGGZDVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2S/c15-10-4-5-13-12(8-10)17-14(18-13)7-9-2-1-3-11(16)6-9/h1-6,8H,7,16H2.
What are the key properties of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline?
3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline has a molecular weight of 258.32 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline is sourced from PubChem (CID 65345782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).