(E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine

C12H13FN2OS — CID 42623441

IUPAC(E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine
SMILESCc1nc2cc(OC/C(F)=C\CN)ccc2s1
InChIInChI=1S/C12H13FN2OS/c1-8-15-11-6-10(2-3-12(11)17-8)16-7-9(13)4-5-14/h2-4,6H,5,7,14H2,1H3/b9-4+
InChIKeyKRMXWOUKQUUWEU-RUDMXATFSA-N
MW252.31 g/mol
LogP2.80
Rot. Bonds4

About (E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine

(E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine (PubChem CID 42623441) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is (E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine
PubChem CID42623441
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name(E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine
SMILESCc1nc2cc(OC/C(F)=C\CN)ccc2s1
InChIInChI=1S/C12H13FN2OS/c1-8-15-11-6-10(2-3-12(11)17-8)16-7-9(13)4-5-14/h2-4,6H,5,7,14H2,1H3/b9-4+
InChIKeyKRMXWOUKQUUWEU-RUDMXATFSA-N
XLogP2.80
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Phenoxymethyl)-1,3-benzothiazole
CID 700590
5-Methoxy-2-benzothiazolamine
CID 41055
Benzothiazole, 5,6-dimethoxy-2-methyl-
CID 112829
6-Methoxy-2-methylbenzothiazole
CID 76254
2-Chloro-6-ethoxybenzo[d]thiazole
CID 350015
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25110752
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210960
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210961
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212263
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212264
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25212367
N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate
CID 54581721

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine (CID 42623441) is (E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine is Cc1nc2cc(OC/C(F)=C\CN)ccc2s1.
What is the InChIKey of (E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine?
The InChIKey is KRMXWOUKQUUWEU-RUDMXATFSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-8-15-11-6-10(2-3-12(11)17-8)16-7-9(13)4-5-14/h2-4,6H,5,7,14H2,1H3/b9-4+.
What are the key properties of (E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine?
(E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine has a molecular weight of 252.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine is sourced from PubChem (CID 42623441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).