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

C18H17NO2S — CID 3320855

IUPAC2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESCCCCc1ccc(C2=NC(=Cc3cccs3)C(=O)O2)cc1
InChIInChI=1S/C18H17NO2S/c1-2-3-5-13-7-9-14(10-8-13)17-19-16(18(20)21-17)12-15-6-4-11-22-15/h4,6-12H,2-3,5H2,1H3
InChIKeyGZGKLGAVXUQJLH-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.44
Rot. Bonds5

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

2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 3320855) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
PubChem CID3320855
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESCCCCc1ccc(C2=NC(=Cc3cccs3)C(=O)O2)cc1
InChIInChI=1S/C18H17NO2S/c1-2-3-5-13-7-9-14(10-8-13)17-19-16(18(20)21-17)12-15-6-4-11-22-15/h4,6-12H,2-3,5H2,1H3
InChIKeyGZGKLGAVXUQJLH-UHFFFAOYSA-N
XLogP4.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.44
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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Related Compounds

2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 3956809
(4Z)-2-(4-butylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6277820
N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide
CID 9313570
N-[4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]phenyl]acetamide
CID 5390661
4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
CID 4536887
2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4211718
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one
CID 6297754
2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5233387
(4Z)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 139087233
4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
CID 3534206
2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 54557514
(4E)-2-(4-bromocyclohexa-1,3-dien-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 155172339

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one (CID 3320855) is 2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one is CCCCc1ccc(C2=NC(=Cc3cccs3)C(=O)O2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is GZGKLGAVXUQJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-2-3-5-13-7-9-14(10-8-13)17-19-16(18(20)21-17)12-15-6-4-11-22-15/h4,6-12H,2-3,5H2,1H3.
What are the key properties of 2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one?
2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 311.41 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 3320855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).