(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine

C14H15FN2O2S2 — CID 170972367

IUPAC(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine
SMILESCc1ncc(-c2cccc(S(=O)(=O)C/C(=C/F)CN)c2)s1
InChIInChI=1S/C14H15FN2O2S2/c1-10-17-8-14(20-10)12-3-2-4-13(5-12)21(18,19)9-11(6-15)7-16/h2-6,8H,7,9,16H2,1H3/b11-6+
InChIKeyCCSNQICTKXGPHV-IZZDOVSWSA-N
MW326.42 g/mol
LogP2.70
Rot. Bonds5

About (E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine

(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine (PubChem CID 170972367) has the molecular formula C14H15FN2O2S2 and a molecular weight of 326.42 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine
PubChem CID170972367
Molecular FormulaC14H15FN2O2S2
Molecular Weight326.42 g/mol
Exact Mass326.06
IUPAC Name(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine
SMILESCc1ncc(-c2cccc(S(=O)(=O)C/C(=C/F)CN)c2)s1
InChIInChI=1S/C14H15FN2O2S2/c1-10-17-8-14(20-10)12-3-2-4-13(5-12)21(18,19)9-11(6-15)7-16/h2-6,8H,7,9,16H2,1H3/b11-6+
InChIKeyCCSNQICTKXGPHV-IZZDOVSWSA-N
XLogP2.70
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyl (2-chloro-1,3-thiazol-5-yl)methyl sulfone
CID 1480678
[5-(3-Methylsulfonylphenyl)-1,3-thiazol-2-yl]methanamine
CID 155549747
[5-(3-Methylsulfonyl-5-phenylphenyl)-1,3-thiazol-2-yl]methanamine
CID 155555668
[5-(3-Ethylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
CID 130344865
US10807974, Example 107
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(5-Phenyl-1,3-thiazol-2-yl)methanamine
CID 595757
(2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide
CID 45266374
5-Phenyl-1,3-thiazole-4-sulfonamide
CID 139582159
2-Methyl-5-phenylthiazole
CID 12367510
5-Phenyl-2-propylthiazole
CID 24751705
N-[1-[(5-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propane-1-sulfonamide
CID 132291518
5-(4-Piperazin-1-ylsulfonylphenyl)-1,3-thiazole
CID 132395447

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine (CID 170972367) is (E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine is Cc1ncc(-c2cccc(S(=O)(=O)C/C(=C/F)CN)c2)s1.
What is the InChIKey of (E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine?
The InChIKey is CCSNQICTKXGPHV-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H15FN2O2S2/c1-10-17-8-14(20-10)12-3-2-4-13(5-12)21(18,19)9-11(6-15)7-16/h2-6,8H,7,9,16H2,1H3/b11-6+.
What are the key properties of (E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine has a molecular weight of 326.42 g/mol, XLogP of 2.70, 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-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-en-1-amine is sourced from PubChem (CID 170972367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).