ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine

C24H28FN5O2S — CID 143987768

About ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine

ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine (PubChem CID 143987768) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine.

Molecular Properties

• Compound Name: ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine
• PubChem CID: 143987768
• Molecular Formula: C24H28FN5O2S
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.19
• IUPAC Name: ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine
• SMILES: CC.COc1cc(/C=C2\OCCN=C2NSNc2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C22H22FN5O2S.C2H6/c1-15-13-28(14-25-15)19-8-3-16(11-20(19)29-2)12-21-22(24-9-10-30-21)27-31-26-18-6-4-17(23)5-7-18;1-2/h3-8,11-14,26H,9-10H2,1-2H3,(H,24,27);1-2H3/b21-12-
• InChIKey: VOPWOVRUHGVAHO-SDKPGJOKSA-N
• XLogP: 5.39
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine?

The IUPAC name of ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine (CID 143987768) is ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine.

What is the SMILES notation for ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine?

The canonical SMILES for ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine is CC.COc1cc(/C=C2\OCCN=C2NSNc2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine?

The InChIKey is VOPWOVRUHGVAHO-SDKPGJOKSA-N. The full InChI is InChI=1S/C22H22FN5O2S.C2H6/c1-15-13-28(14-25-15)19-8-3-16(11-20(19)29-2)12-21-22(24-9-10-30-21)27-31-26-18-6-4-17(23)5-7-18;1-2/h3-8,11-14,26H,9-10H2,1-2H3,(H,24,27);1-2H3/b21-12-;.

What are the key properties of ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine?

ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine has a molecular weight of 469.59 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine is sourced from PubChem (CID 143987768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).