(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C17H13NO3S — CID 2199451

IUPAC(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESC=CCOc1ccc(/C=C2\N=C(c3cccs3)OC2=O)cc1
InChIInChI=1S/C17H13NO3S/c1-2-9-20-13-7-5-12(6-8-13)11-14-17(19)21-16(18-14)15-4-3-10-22-15/h2-8,10-11H,1,9H2/b14-11-
InChIKeyLGSRQTILNKUMMX-KAMYIIQDSA-N
MW311.36 g/mol
LogP3.66
Rot. Bonds5

About (4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 2199451) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is (4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID2199451
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESC=CCOc1ccc(/C=C2\N=C(c3cccs3)OC2=O)cc1
InChIInChI=1S/C17H13NO3S/c1-2-9-20-13-7-5-12(6-8-13)11-14-17(19)21-16(18-14)15-4-3-10-22-15/h2-8,10-11H,1,9H2/b14-11-
InChIKeyLGSRQTILNKUMMX-KAMYIIQDSA-N
XLogP3.66
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide
CID 833948
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009
4-[(4-hexoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3313082
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3341404
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2191650
(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108937063
ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 6488457
4-[(4-chlorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3678318
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
2-(4-bromophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3451886
(4Z)-2-(2-bromophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203780
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2203969

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 2199451) is (4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is C=CCOc1ccc(/C=C2\N=C(c3cccs3)OC2=O)cc1.
What is the InChIKey of (4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is LGSRQTILNKUMMX-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-2-9-20-13-7-5-12(6-8-13)11-14-17(19)21-16(18-14)15-4-3-10-22-15/h2-8,10-11H,1,9H2/b14-11-.
What are the key properties of (4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 311.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 2199451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).