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

C22H17NO4S — CID 993914

IUPAC(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C22H17NO4S/c1-25-19-13-16(9-10-18(19)26-14-15-6-3-2-4-7-15)12-17-22(24)27-21(23-17)20-8-5-11-28-20/h2-13H,14H2,1H3/b17-12-
InChIKeyOUCNKFMDOIPVTJ-ATVHPVEESA-N
MW391.45 g/mol
LogP4.68
Rot. Bonds6

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

(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 993914) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID993914
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C22H17NO4S/c1-25-19-13-16(9-10-18(19)26-14-15-6-3-2-4-7-15)12-17-22(24)27-21(23-17)20-8-5-11-28-20/h2-13H,14H2,1H3/b17-12-
InChIKeyOUCNKFMDOIPVTJ-ATVHPVEESA-N
XLogP4.68
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
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-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106452
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3341404
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217
4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875033
4-[(3,4-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 876930
[2-methoxy-4-[(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] benzoate
CID 3513538
4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2935495
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442
[2-methoxy-4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate
CID 1012458
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 3562046
[2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
CID 2184627
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 126032888

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 993914) is (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OCc1ccccc1.
What is the InChIKey of (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is OUCNKFMDOIPVTJ-ATVHPVEESA-N. The full InChI is InChI=1S/C22H17NO4S/c1-25-19-13-16(9-10-18(19)26-14-15-6-3-2-4-7-15)12-17-22(24)27-21(23-17)20-8-5-11-28-20/h2-13H,14H2,1H3/b17-12-.
What are the key properties of (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 391.45 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 993914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).