(E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide

C22H23FN2O3S2 — CID 89230556

IUPAC(E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCCCS(=O)(=O)c1ccc(/C=C/C(=O)NC2=NC(c3ccc(F)cc3)CS2)cc1
InChIInChI=1S/C22H23FN2O3S2/c1-2-3-14-30(27,28)19-11-4-16(5-12-19)6-13-21(26)25-22-24-20(15-29-22)17-7-9-18(23)10-8-17/h4-13,20H,2-3,14-15H2,1H3,(H,24,25,26)/b13-6+
InChIKeyDBZQUOQEHCAJEW-AWNIVKPZSA-N
MW446.57 g/mol
LogP4.37
Rot. Bonds7

About (E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 89230556) has the molecular formula C22H23FN2O3S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is (E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID89230556
Molecular FormulaC22H23FN2O3S2
Molecular Weight446.57 g/mol
Exact Mass446.11
IUPAC Name(E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCCCS(=O)(=O)c1ccc(/C=C/C(=O)NC2=NC(c3ccc(F)cc3)CS2)cc1
InChIInChI=1S/C22H23FN2O3S2/c1-2-3-14-30(27,28)19-11-4-16(5-12-19)6-13-21(26)25-22-24-20(15-29-22)17-7-9-18(23)10-8-17/h4-13,20H,2-3,14-15H2,1H3,(H,24,25,26)/b13-6+
InChIKeyDBZQUOQEHCAJEW-AWNIVKPZSA-N
XLogP4.37
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide (CID 89230556) is (E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide is CCCCS(=O)(=O)c1ccc(/C=C/C(=O)NC2=NC(c3ccc(F)cc3)CS2)cc1.
What is the InChIKey of (E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is DBZQUOQEHCAJEW-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H23FN2O3S2/c1-2-3-14-30(27,28)19-11-4-16(5-12-19)6-13-21(26)25-22-24-20(15-29-22)17-7-9-18(23)10-8-17/h4-13,20H,2-3,14-15H2,1H3,(H,24,25,26)/b13-6+.
What are the key properties of (E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 446.57 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butylsulfonylphenyl)-N-[4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 89230556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).