(E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide

C17H17F3N2OS2 — CID 52816614

IUPAC(E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide
SMILESCC[C@@H](C)Sc1ccc(NC(=O)/C=C/c2cscn2)c(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2OS2/c1-3-11(2)25-13-5-6-15(14(8-13)17(18,19)20)22-16(23)7-4-12-9-24-10-21-12/h4-11H,3H2,1-2H3,(H,22,23)/b7-4+/t11-/m1/s1
InChIKeyXTBCIYVIWQLYDK-TZOMUSMUSA-N
MW386.46 g/mol
LogP5.70
Rot. Bonds6

About (E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 52816614) has the molecular formula C17H17F3N2OS2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide
PubChem CID52816614
Molecular FormulaC17H17F3N2OS2
Molecular Weight386.46 g/mol
Exact Mass386.07
IUPAC Name(E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide
SMILESCC[C@@H](C)Sc1ccc(NC(=O)/C=C/c2cscn2)c(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2OS2/c1-3-11(2)25-13-5-6-15(14(8-13)17(18,19)20)22-16(23)7-4-12-9-24-10-21-12/h4-11H,3H2,1-2H3,(H,22,23)/b7-4+/t11-/m1/s1
InChIKeyXTBCIYVIWQLYDK-TZOMUSMUSA-N
XLogP5.70
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 55.70
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 (E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide (CID 52816614) is (E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide is CC[C@@H](C)Sc1ccc(NC(=O)/C=C/c2cscn2)c(C(F)(F)F)c1.
What is the InChIKey of (E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is XTBCIYVIWQLYDK-TZOMUSMUSA-N. The full InChI is InChI=1S/C17H17F3N2OS2/c1-3-11(2)25-13-5-6-15(14(8-13)17(18,19)20)22-16(23)7-4-12-9-24-10-21-12/h4-11H,3H2,1-2H3,(H,22,23)/b7-4+/t11-/m1/s1.
What are the key properties of (E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 386.46 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2R)-butan-2-yl]sulfanyl-2-(trifluoromethyl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 52816614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).