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

C12H13FN2OS — CID 67036125

IUPAC(Z)-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-WTKPLQERSA-N
MW252.31 g/mol
LogP2.80
Rot. Bonds4

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

(Z)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine (PubChem CID 67036125) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine
PubChem CID67036125
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name(Z)-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-WTKPLQERSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine?
The IUPAC name of (Z)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine (CID 67036125) is (Z)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine.
What is the SMILES notation for (Z)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine?
The canonical SMILES for (Z)-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 (Z)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine?
The InChIKey is KRMXWOUKQUUWEU-WTKPLQERSA-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 (Z)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine?
(Z)-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 (Z)-3-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]but-2-en-1-amine is sourced from PubChem (CID 67036125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).