(E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one

C16H13ClF3NO2S — CID 166842364

IUPAC(E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one
SMILESC/C=C(/C(=O)CC)c1ccccc1Oc1nc(Cl)c(C(F)(F)F)s1
InChIInChI=1S/C16H13ClF3NO2S/c1-3-9(11(22)4-2)10-7-5-6-8-12(10)23-15-21-14(17)13(24-15)16(18,19)20/h3,5-8H,4H2,1-2H3/b9-3+
InChIKeySENQQTIEDWQQFJ-YCRREMRBSA-N
MW375.80 g/mol
LogP5.99
Rot. Bonds5

About (E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one

(E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one (PubChem CID 166842364) has the molecular formula C16H13ClF3NO2S and a molecular weight of 375.80 g/mol. Its IUPAC name is (E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one.

Molecular Properties

Compound Name(E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one
PubChem CID166842364
Molecular FormulaC16H13ClF3NO2S
Molecular Weight375.80 g/mol
Exact Mass375.03
IUPAC Name(E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one
SMILESC/C=C(/C(=O)CC)c1ccccc1Oc1nc(Cl)c(C(F)(F)F)s1
InChIInChI=1S/C16H13ClF3NO2S/c1-3-9(11(22)4-2)10-7-5-6-8-12(10)23-15-21-14(17)13(24-15)16(18,19)20/h3,5-8H,4H2,1-2H3/b9-3+
InChIKeySENQQTIEDWQQFJ-YCRREMRBSA-N
XLogP5.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.80
LogP ≤ 55.99
H-Bond Donors ≤ 50
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 (E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one?
The IUPAC name of (E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one (CID 166842364) is (E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one.
What is the SMILES notation for (E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one?
The canonical SMILES for (E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one is C/C=C(/C(=O)CC)c1ccccc1Oc1nc(Cl)c(C(F)(F)F)s1.
What is the InChIKey of (E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one?
The InChIKey is SENQQTIEDWQQFJ-YCRREMRBSA-N. The full InChI is InChI=1S/C16H13ClF3NO2S/c1-3-9(11(22)4-2)10-7-5-6-8-12(10)23-15-21-14(17)13(24-15)16(18,19)20/h3,5-8H,4H2,1-2H3/b9-3+.
What are the key properties of (E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one?
(E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one has a molecular weight of 375.80 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[[4-chloro-5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]hex-4-en-3-one is sourced from PubChem (CID 166842364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).