methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C16H15NO4S — CID 159912770

IUPACmethanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCO.COc1cccc(/C=C2/N=C(c3cccs3)OC2=O)c1
InChIInChI=1S/C15H11NO3S.CH4O/c1-18-11-5-2-4-10(8-11)9-12-15(17)19-14(16-12)13-6-3-7-20-13;1-2/h2-9H,1H3;2H,1H3/b12-9+;
InChIKeyNXJSYHVZZWKFII-NBYYMMLRSA-N
MW317.37 g/mol
LogP2.71
Rot. Bonds3

About methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 159912770) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Namemethanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID159912770
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Namemethanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCO.COc1cccc(/C=C2/N=C(c3cccs3)OC2=O)c1
InChIInChI=1S/C15H11NO3S.CH4O/c1-18-11-5-2-4-10(8-11)9-12-15(17)19-14(16-12)13-6-3-7-20-13;1-2/h2-9H,1H3;2H,1H3/b12-9+;
InChIKeyNXJSYHVZZWKFII-NBYYMMLRSA-N
XLogP2.71
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 2687109
(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2362358
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
(4E)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2183597
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108937063
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988
[2-methoxy-4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate
CID 1012458

Frequently Asked Questions

What is the IUPAC name of methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 159912770) is methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is CO.COc1cccc(/C=C2/N=C(c3cccs3)OC2=O)c1.
What is the InChIKey of methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is NXJSYHVZZWKFII-NBYYMMLRSA-N. The full InChI is InChI=1S/C15H11NO3S.CH4O/c1-18-11-5-2-4-10(8-11)9-12-15(17)19-14(16-12)13-6-3-7-20-13;1-2/h2-9H,1H3;2H,1H3/b12-9+;.
What are the key properties of methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 317.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 159912770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).