(Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one

C11H13F3N2OS — CID 123293568

IUPAC(Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one
SMILESC/C=C(/CNc1ncc(C(F)(F)F)s1)C(=O)CC
InChIInChI=1S/C11H13F3N2OS/c1-3-7(8(17)4-2)5-15-10-16-6-9(18-10)11(12,13)14/h3,6H,4-5H2,1-2H3,(H,15,16)/b7-3-
InChIKeyULTUHTKKRLUAPX-CLTKARDFSA-N
MW278.30 g/mol
LogP3.50
Rot. Bonds5

About (Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one

(Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one (PubChem CID 123293568) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is (Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one.

Molecular Properties

Compound Name(Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one
PubChem CID123293568
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name(Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one
SMILESC/C=C(/CNc1ncc(C(F)(F)F)s1)C(=O)CC
InChIInChI=1S/C11H13F3N2OS/c1-3-7(8(17)4-2)5-15-10-16-6-9(18-10)11(12,13)14/h3,6H,4-5H2,1-2H3,(H,15,16)/b7-3-
InChIKeyULTUHTKKRLUAPX-CLTKARDFSA-N
XLogP3.50
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one?
The IUPAC name of (Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one (CID 123293568) is (Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one.
What is the SMILES notation for (Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one?
The canonical SMILES for (Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one is C/C=C(/CNc1ncc(C(F)(F)F)s1)C(=O)CC.
What is the InChIKey of (Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one?
The InChIKey is ULTUHTKKRLUAPX-CLTKARDFSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c1-3-7(8(17)4-2)5-15-10-16-6-9(18-10)11(12,13)14/h3,6H,4-5H2,1-2H3,(H,15,16)/b7-3-.
What are the key properties of (Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one?
(Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one has a molecular weight of 278.30 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]hex-4-en-3-one is sourced from PubChem (CID 123293568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).