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

C23H19NO4S — CID 1106452

IUPAC(4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OCc1ccccc1C
InChIInChI=1S/C23H19NO4S/c1-15-6-3-4-7-17(15)14-27-19-10-9-16(13-20(19)26-2)12-18-23(25)28-22(24-18)21-8-5-11-29-21/h3-13H,14H2,1-2H3/b18-12-
InChIKeyUYIVXYPSXUQQKD-PDGQHHTCSA-N
MW405.48 g/mol
LogP4.99
Rot. Bonds6

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

(4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 1106452) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is (4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID1106452
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name(4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OCc1ccccc1C
InChIInChI=1S/C23H19NO4S/c1-15-6-3-4-7-17(15)14-27-19-10-9-16(13-20(19)26-2)12-18-23(25)28-22(24-18)21-8-5-11-29-21/h3-13H,14H2,1-2H3/b18-12-
InChIKeyUYIVXYPSXUQQKD-PDGQHHTCSA-N
XLogP4.99
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.99
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-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 993914
4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875033
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-[(3,4-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 876930
4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2935495
(4Z)-4-[[4-[(2-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668016
(4Z)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667911
[2-methoxy-4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate
CID 1012458
[2-methoxy-4-[(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] benzoate
CID 3513538
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442
(4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 56698406

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 1106452) is (4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OCc1ccccc1C.
What is the InChIKey of (4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is UYIVXYPSXUQQKD-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-15-6-3-4-7-17(15)14-27-19-10-9-16(13-20(19)26-2)12-18-23(25)28-22(24-18)21-8-5-11-29-21/h3-13H,14H2,1-2H3/b18-12-.
What are the key properties of (4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 405.48 g/mol, XLogP of 4.99, 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-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 1106452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).