(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine

C13H13FN2O2S2 — CID 170972347

IUPAC(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine
SMILESNC/C(=C\F)CS(=O)(=O)c1cccc(-c2nccs2)c1
InChIInChI=1S/C13H13FN2O2S2/c14-7-10(8-15)9-20(17,18)12-3-1-2-11(6-12)13-16-4-5-19-13/h1-7H,8-9,15H2/b10-7+
InChIKeyPLQPRFGGXNYKKC-JXMROGBWSA-N
MW312.39 g/mol
LogP2.40
Rot. Bonds5

About (E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine

(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine (PubChem CID 170972347) has the molecular formula C13H13FN2O2S2 and a molecular weight of 312.39 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine
PubChem CID170972347
Molecular FormulaC13H13FN2O2S2
Molecular Weight312.39 g/mol
Exact Mass312.04
IUPAC Name(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine
SMILESNC/C(=C\F)CS(=O)(=O)c1cccc(-c2nccs2)c1
InChIInChI=1S/C13H13FN2O2S2/c14-7-10(8-15)9-20(17,18)12-3-1-2-11(6-12)13-16-4-5-19-13/h1-7H,8-9,15H2/b10-7+
InChIKeyPLQPRFGGXNYKKC-JXMROGBWSA-N
XLogP2.40
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine (CID 170972347) is (E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine is NC/C(=C\F)CS(=O)(=O)c1cccc(-c2nccs2)c1.
What is the InChIKey of (E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine?
The InChIKey is PLQPRFGGXNYKKC-JXMROGBWSA-N. The full InChI is InChI=1S/C13H13FN2O2S2/c14-7-10(8-15)9-20(17,18)12-3-1-2-11(6-12)13-16-4-5-19-13/h1-7H,8-9,15H2/b10-7+.
What are the key properties of (E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine has a molecular weight of 312.39 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine is sourced from PubChem (CID 170972347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).