3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide

C29H25N3O8S — CID 171138459

About 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide

3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 171138459) has the molecular formula C29H25N3O8S and a molecular weight of 575.60 g/mol. Its IUPAC name is 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 171138459
• Molecular Formula: C29H25N3O8S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.14
• IUPAC Name: 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide
• SMILES: COc1ccc(C(=O)Nc2nccs2)cc1NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
• InChI: InChI=1S/C29H25N3O8S/c1-12-23(35)21(14(3)33)25-22(24(12)36)29(4)19(40-25)11-17(34)20(26(29)37)13(2)31-16-10-15(6-7-18(16)39-5)27(38)32-28-30-8-9-41-28/h6-11,31,35-36H,1-5H3,(H,30,32,38)/t29-/m0/s1
• InChIKey: LKUWBIBQWNFPKP-LJAQVGFWSA-N
• XLogP: 4.40
• TPSA: 164.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide (CID 171138459) is 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide is COc1ccc(C(=O)Nc2nccs2)cc1NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O.

What is the InChIKey of 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is LKUWBIBQWNFPKP-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H25N3O8S/c1-12-23(35)21(14(3)33)25-22(24(12)36)29(4)19(40-25)11-17(34)20(26(29)37)13(2)31-16-10-15(6-7-18(16)39-5)27(38)32-28-30-8-9-41-28/h6-11,31,35-36H,1-5H3,(H,30,32,38)/t29-/m0/s1.

What are the key properties of 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide?

3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 575.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-4-methoxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 171138459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).