(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide

C20H20BrF3N2O3S2 — CID 10208969

IUPAC(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)C(=O)Nc2ncc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C20H20BrF3N2O3S2/c1-31(28,29)16-8-7-13(10-15(16)20(22,23)24)14(9-12-5-3-2-4-6-12)18(27)26-19-25-11-17(21)30-19/h7-12H,2-6H2,1H3,(H,25,26,27)/b14-9+
InChIKeyDAFVQCLKJHTEOW-NTEUORMPSA-N
MW537.42 g/mol
LogP5.93
Rot. Bonds5

About (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 10208969) has the molecular formula C20H20BrF3N2O3S2 and a molecular weight of 537.42 g/mol. Its IUPAC name is (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID10208969
Molecular FormulaC20H20BrF3N2O3S2
Molecular Weight537.42 g/mol
Exact Mass536.01
IUPAC Name(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)C(=O)Nc2ncc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C20H20BrF3N2O3S2/c1-31(28,29)16-8-7-13(10-15(16)20(22,23)24)14(9-12-5-3-2-4-6-12)18(27)26-19-25-11-17(21)30-19/h7-12H,2-6H2,1H3,(H,25,26,27)/b14-9+
InChIKeyDAFVQCLKJHTEOW-NTEUORMPSA-N
XLogP5.93
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 55.93
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)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 10208969) is (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)C(=O)Nc2ncc(Br)s2)cc1C(F)(F)F.
What is the InChIKey of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DAFVQCLKJHTEOW-NTEUORMPSA-N. The full InChI is InChI=1S/C20H20BrF3N2O3S2/c1-31(28,29)16-8-7-13(10-15(16)20(22,23)24)14(9-12-5-3-2-4-6-12)18(27)26-19-25-11-17(21)30-19/h7-12H,2-6H2,1H3,(H,25,26,27)/b14-9+.
What are the key properties of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 537.42 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 10208969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).