(11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C28H20BrN3O3S — CID 124631067

About (11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124631067) has the molecular formula C28H20BrN3O3S and a molecular weight of 558.46 g/mol. Its IUPAC name is (11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124631067
• Molecular Formula: C28H20BrN3O3S
• Molecular Weight: 558.46 g/mol
• Exact Mass: 557.04
• IUPAC Name: (11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: Cc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1Br
• InChI: InChI=1S/C28H20BrN3O3S/c1-16-9-10-17(13-23(16)29)14-24-27(33)31-26(19-6-4-7-20(15-19)32(34)35)22-12-11-18-5-2-3-8-21(18)25(22)30-28(31)36-24/h2-10,13-15,26H,11-12H2,1H3/b24-14+/t26-/m1/s1
• InChIKey: YYNLVZCYNOTWAS-JAYSWQADSA-N
• XLogP: 5.30
• TPSA: 77.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124631067) is (11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is Cc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1Br.

What is the InChIKey of (11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is YYNLVZCYNOTWAS-JAYSWQADSA-N. The full InChI is InChI=1S/C28H20BrN3O3S/c1-16-9-10-17(13-23(16)29)14-24-27(33)31-26(19-6-4-7-20(15-19)32(34)35)22-12-11-18-5-2-3-8-21(18)25(22)30-28(31)36-24/h2-10,13-15,26H,11-12H2,1H3/b24-14+/t26-/m1/s1.

What are the key properties of (11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 558.46 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124631067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).