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

C24H21NO4S2 — CID 2935495

IUPAC4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3cccs3)OC2=O)ccc1OCCSc1ccc(C)cc1
InChIInChI=1S/C24H21NO4S2/c1-16-5-8-18(9-6-16)30-13-11-28-20-10-7-17(15-21(20)27-2)14-19-24(26)29-23(25-19)22-4-3-12-31-22/h3-10,12,14-15H,11,13H2,1-2H3
InChIKeyPCRVHABBMRQORI-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.58
Rot. Bonds8

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

4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 2935495) has the molecular formula C24H21NO4S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID2935495
Molecular FormulaC24H21NO4S2
Molecular Weight451.57 g/mol
Exact Mass451.09
IUPAC Name4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3cccs3)OC2=O)ccc1OCCSc1ccc(C)cc1
InChIInChI=1S/C24H21NO4S2/c1-16-5-8-18(9-6-16)30-13-11-28-20-10-7-17(15-21(20)27-2)14-19-24(26)29-23(25-19)22-4-3-12-31-22/h3-10,12,14-15H,11,13H2,1-2H3
InChIKeyPCRVHABBMRQORI-UHFFFAOYSA-N
XLogP5.58
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3341404
(4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106452
(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 993914
(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
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
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
[2-methoxy-4-[(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] benzoate
CID 3513538
(5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 50870130
4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875033
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2191647

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 2935495) is 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is COc1cc(C=C2N=C(c3cccs3)OC2=O)ccc1OCCSc1ccc(C)cc1.
What is the InChIKey of 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is PCRVHABBMRQORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S2/c1-16-5-8-18(9-6-16)30-13-11-28-20-10-7-17(15-21(20)27-2)14-19-24(26)29-23(25-19)22-4-3-12-31-22/h3-10,12,14-15H,11,13H2,1-2H3.
What are the key properties of 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 451.57 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 2935495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).