N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline

C15H13FN2OS — CID 114839332

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCc2nc3ccccc3s2)ccc1F
InChIInChI=1S/C15H13FN2OS/c1-19-13-8-10(6-7-11(13)16)17-9-15-18-12-4-2-3-5-14(12)20-15/h2-8,17H,9H2,1H3
InChIKeyVYBHEMRYQOJSBM-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.06
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline

N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline (PubChem CID 114839332) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline
PubChem CID114839332
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCc2nc3ccccc3s2)ccc1F
InChIInChI=1S/C15H13FN2OS/c1-19-13-8-10(6-7-11(13)16)17-9-15-18-12-4-2-3-5-14(12)20-15/h2-8,17H,9H2,1H3
InChIKeyVYBHEMRYQOJSBM-UHFFFAOYSA-N
XLogP4.06
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
CID 60672849
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 114839278
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
N-(1,3-benzothiazol-2-ylmethyl)-1,2-benzothiazol-5-amine
CID 164619471
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
CID 107573635
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38167322
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
CID 43407746
4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 60836038
3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline
CID 79511098
4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline (CID 114839332) is N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline is COc1cc(NCc2nc3ccccc3s2)ccc1F.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline?
The InChIKey is VYBHEMRYQOJSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c1-19-13-8-10(6-7-11(13)16)17-9-15-18-12-4-2-3-5-14(12)20-15/h2-8,17H,9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline?
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline has a molecular weight of 288.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline is sourced from PubChem (CID 114839332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).