2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one

C18H17NO3S — CID 3956809

IUPAC2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=NC(=Cc3cccs3)C(=O)O2)cc1
InChIInChI=1S/C18H17NO3S/c1-2-3-10-21-14-8-6-13(7-9-14)17-19-16(18(20)22-17)12-15-5-4-11-23-15/h4-9,11-12H,2-3,10H2,1H3
InChIKeyRYFZMKJYMLEHAY-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.27
Rot. Bonds6

About 2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one

2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 3956809) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
PubChem CID3956809
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=NC(=Cc3cccs3)C(=O)O2)cc1
InChIInChI=1S/C18H17NO3S/c1-2-3-10-21-14-8-6-13(7-9-14)17-19-16(18(20)22-17)12-15-5-4-11-23-15/h4-9,11-12H,2-3,10H2,1H3
InChIKeyRYFZMKJYMLEHAY-UHFFFAOYSA-N
XLogP4.27
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 3320855
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
2-(4-butoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102660
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4537480
4-[(4-hexoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3313082
2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 4016704
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255
2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3325334
N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide
CID 9313570

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one (CID 3956809) is 2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one is CCCCOc1ccc(C2=NC(=Cc3cccs3)C(=O)O2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is RYFZMKJYMLEHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-2-3-10-21-14-8-6-13(7-9-14)17-19-16(18(20)22-17)12-15-5-4-11-23-15/h4-9,11-12H,2-3,10H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 327.41 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 3956809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).