(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione

C28H24N2O6S — CID 110207146

About (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 110207146) has the molecular formula C28H24N2O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione
• PubChem CID: 110207146
• Molecular Formula: C28H24N2O6S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.14
• IUPAC Name: (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cccc(-c4nccs4)c3)C(=O)[C@@]12C
• InChI: InChI=1S/C28H24N2O6S/c1-13-23(33)21(15(3)31)25-22(24(13)34)28(4)19(36-25)11-18(32)20(26(28)35)14(2)30-12-16-6-5-7-17(10-16)27-29-8-9-37-27/h5-11,30,33-34H,12H2,1-4H3/b20-14+/t28-/m0/s1
• InChIKey: IIHYRTJWGZPEOH-FKCOHSBYSA-N
• XLogP: 4.48
• TPSA: 125.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione?

The IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione (CID 110207146) is (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione.

What is the SMILES notation for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione?

The canonical SMILES for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cccc(-c4nccs4)c3)C(=O)[C@@]12C.

What is the InChIKey of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione?

The InChIKey is IIHYRTJWGZPEOH-FKCOHSBYSA-N. The full InChI is InChI=1S/C28H24N2O6S/c1-13-23(33)21(15(3)31)25-22(24(13)34)28(4)19(36-25)11-18(32)20(26(28)35)14(2)30-12-16-6-5-7-17(10-16)27-29-8-9-37-27/h5-11,30,33-34H,12H2,1-4H3/b20-14+/t28-/m0/s1.

What are the key properties of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione?

(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 516.58 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 110207146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).