(E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide

C14H11F3N2OS — CID 167941941

IUPAC(E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide
SMILESO=C(/C=C/C(F)(F)F)NCc1ccc(-c2nccs2)cc1
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)6-5-12(20)19-9-10-1-3-11(4-2-10)13-18-7-8-21-13/h1-8H,9H2,(H,19,20)/b6-5+
InChIKeySBLNSIRFQUNULD-AATRIKPKSA-N
MW312.32 g/mol
LogP3.54
Rot. Bonds4

About (E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide

(E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide (PubChem CID 167941941) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide
PubChem CID167941941
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name(E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide
SMILESO=C(/C=C/C(F)(F)F)NCc1ccc(-c2nccs2)cc1
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)6-5-12(20)19-9-10-1-3-11(4-2-10)13-18-7-8-21-13/h1-8H,9H2,(H,19,20)/b6-5+
InChIKeySBLNSIRFQUNULD-AATRIKPKSA-N
XLogP3.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide?
The IUPAC name of (E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide (CID 167941941) is (E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide.
What is the SMILES notation for (E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide?
The canonical SMILES for (E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide is O=C(/C=C/C(F)(F)F)NCc1ccc(-c2nccs2)cc1.
What is the InChIKey of (E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide?
The InChIKey is SBLNSIRFQUNULD-AATRIKPKSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c15-14(16,17)6-5-12(20)19-9-10-1-3-11(4-2-10)13-18-7-8-21-13/h1-8H,9H2,(H,19,20)/b6-5+.
What are the key properties of (E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide?
(E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide has a molecular weight of 312.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide is sourced from PubChem (CID 167941941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).