(4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one

C15H10F3NO2S — CID 163722285

IUPAC(4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one
SMILESO=C1OC(C2C=CC(C(F)(F)F)=CC2)=N/C1=C/c1cccs1
InChIInChI=1S/C15H10F3NO2S/c16-15(17,18)10-5-3-9(4-6-10)13-19-12(14(20)21-13)8-11-2-1-7-22-11/h1-3,5-9H,4H2/b12-8+
InChIKeyKSPIUTIFUCBVIJ-XYOKQWHBSA-N
MW325.31 g/mol
LogP4.11
Rot. Bonds2

About (4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one

(4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one (PubChem CID 163722285) has the molecular formula C15H10F3NO2S and a molecular weight of 325.31 g/mol. Its IUPAC name is (4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one
PubChem CID163722285
Molecular FormulaC15H10F3NO2S
Molecular Weight325.31 g/mol
Exact Mass325.04
IUPAC Name(4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one
SMILESO=C1OC(C2C=CC(C(F)(F)F)=CC2)=N/C1=C/c1cccs1
InChIInChI=1S/C15H10F3NO2S/c16-15(17,18)10-5-3-9(4-6-10)13-19-12(14(20)21-13)8-11-2-1-7-22-11/h1-3,5-9H,4H2/b12-8+
InChIKeyKSPIUTIFUCBVIJ-XYOKQWHBSA-N
XLogP4.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 54.11
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 (4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one (CID 163722285) is (4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one is O=C1OC(C2C=CC(C(F)(F)F)=CC2)=N/C1=C/c1cccs1.
What is the InChIKey of (4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one?
The InChIKey is KSPIUTIFUCBVIJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H10F3NO2S/c16-15(17,18)10-5-3-9(4-6-10)13-19-12(14(20)21-13)8-11-2-1-7-22-11/h1-3,5-9H,4H2/b12-8+.
What are the key properties of (4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one?
(4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one has a molecular weight of 325.31 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(thiophen-2-ylmethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-oxazol-5-one is sourced from PubChem (CID 163722285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).