(11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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

C28H21N3O5S — CID 124631283

About (11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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

(11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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 124631283) has the molecular formula C28H21N3O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is (11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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: (11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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: 124631283
• Molecular Formula: C28H21N3O5S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.12
• IUPAC Name: (11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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: COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)ccc1O
• InChI: InChI=1S/C28H21N3O5S/c1-36-23-13-16(9-12-22(23)32)14-24-27(33)30-26(18-6-4-7-19(15-18)31(34)35)21-11-10-17-5-2-3-8-20(17)25(21)29-28(30)37-24/h2-9,12-15,26,32H,10-11H2,1H3/b24-14+/t26-/m0/s1
• InChIKey: HYSDUCYLHWAZPQ-KEQCBNTKSA-N
• XLogP: 3.94
• TPSA: 106.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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 (11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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 124631283) is (11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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 (11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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 (11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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 COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)ccc1O.

What is the InChIKey of (11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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 HYSDUCYLHWAZPQ-KEQCBNTKSA-N. The full InChI is InChI=1S/C28H21N3O5S/c1-36-23-13-16(9-12-22(23)32)14-24-27(33)30-26(18-6-4-7-19(15-18)31(34)35)21-11-10-17-5-2-3-8-20(17)25(21)29-28(30)37-24/h2-9,12-15,26,32H,10-11H2,1H3/b24-14+/t26-/m0/s1.

What are the key properties of (11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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?

(11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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 511.56 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)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 124631283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).