(4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

C24H22N2O6S — CID 17483444

About (4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 17483444) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is (4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 17483444
• Molecular Formula: C24H22N2O6S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.12
• IUPAC Name: (4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: COc1ccc(C2=N/C(=C\c3ccc(OCc4csc(C)n4)c(OC)c3)C(=O)O2)cc1OC
• InChI: InChI=1S/C24H22N2O6S/c1-14-25-17(13-33-14)12-31-20-7-5-15(10-21(20)29-3)9-18-24(27)32-23(26-18)16-6-8-19(28-2)22(11-16)30-4/h5-11,13H,12H2,1-4H3/b18-9-
• InChIKey: KAIJBVAACLAGHJ-NVMNQCDNSA-N
• XLogP: 4.40
• TPSA: 88.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 17483444) is (4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C\c3ccc(OCc4csc(C)n4)c(OC)c3)C(=O)O2)cc1OC.

What is the InChIKey of (4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is KAIJBVAACLAGHJ-NVMNQCDNSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-14-25-17(13-33-14)12-31-20-7-5-15(10-21(20)29-3)9-18-24(27)32-23(26-18)16-6-8-19(28-2)22(11-16)30-4/h5-11,13H,12H2,1-4H3/b18-9-.

What are the key properties of (4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

(4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 466.52 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 17483444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).