(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one

C16H13NO3S — CID 2687109

IUPAC(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2\N=C(c3ccc(C)s3)OC2=O)c1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-14(21-10)15-17-13(16(18)20-15)9-11-4-3-5-12(8-11)19-2/h3-9H,1-2H3/b13-9-
InChIKeyLPNRKRMLVUECJC-LCYFTJDESA-N
MW299.35 g/mol
LogP3.41
Rot. Bonds3

About (4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one

(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one (PubChem CID 2687109) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is (4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
PubChem CID2687109
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2\N=C(c3ccc(C)s3)OC2=O)c1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-14(21-10)15-17-13(16(18)20-15)9-11-4-3-5-12(8-11)19-2/h3-9H,1-2H3/b13-9-
InChIKeyLPNRKRMLVUECJC-LCYFTJDESA-N
XLogP3.41
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 159912770
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
(4Z)-2-(5-methylthiophen-2-yl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 18074329
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 35865177
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988
(4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 24604452
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 18074330
2-(5-bromofuran-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3589005
(4Z)-2-(5-methylthiophen-2-yl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687166
(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 26747298
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one (CID 2687109) is (4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one is COc1cccc(/C=C2\N=C(c3ccc(C)s3)OC2=O)c1.
What is the InChIKey of (4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one?
The InChIKey is LPNRKRMLVUECJC-LCYFTJDESA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-6-7-14(21-10)15-17-13(16(18)20-15)9-11-4-3-5-12(8-11)19-2/h3-9H,1-2H3/b13-9-.
What are the key properties of (4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one?
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one has a molecular weight of 299.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 2687109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).