(4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one

C18H17NO2S — CID 155172333

IUPAC(4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
SMILESCC(C)Cc1ccc(C2=N/C(=C/c3ccsc3)C(=O)O2)cc1
InChIInChI=1S/C18H17NO2S/c1-12(2)9-13-3-5-15(6-4-13)17-19-16(18(20)21-17)10-14-7-8-22-11-14/h3-8,10-12H,9H2,1-2H3/b16-10+
InChIKeyBKYNAPBQBGJFBV-MHWRWJLKSA-N
MW311.41 g/mol
LogP4.29
Rot. Bonds4

About (4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one

(4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 155172333) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is (4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
PubChem CID155172333
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name(4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
SMILESCC(C)Cc1ccc(C2=N/C(=C/c3ccsc3)C(=O)O2)cc1
InChIInChI=1S/C18H17NO2S/c1-12(2)9-13-3-5-15(6-4-13)17-19-16(18(20)21-17)10-14-7-8-22-11-14/h3-8,10-12H,9H2,1-2H3/b16-10+
InChIKeyBKYNAPBQBGJFBV-MHWRWJLKSA-N
XLogP4.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.29
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)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one (CID 155172333) is (4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one is CC(C)Cc1ccc(C2=N/C(=C/c3ccsc3)C(=O)O2)cc1.
What is the InChIKey of (4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is BKYNAPBQBGJFBV-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-12(2)9-13-3-5-15(6-4-13)17-19-16(18(20)21-17)10-14-7-8-22-11-14/h3-8,10-12H,9H2,1-2H3/b16-10+.
What are the key properties of (4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 311.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 155172333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).