3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C25H25N3O7S — CID 110206471

About 3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 110206471) has the molecular formula C25H25N3O7S and a molecular weight of 511.56 g/mol. Its IUPAC name is 3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 110206471
• Molecular Formula: C25H25N3O7S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.14
• IUPAC Name: 3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)Nc3nc(C)cs3)C(=O)[C@@]12C
• InChI: InChI=1S/C25H25N3O7S/c1-10-9-36-24(27-10)28-16(31)6-7-26-12(3)17-14(30)8-15-25(5,23(17)34)19-21(33)11(2)20(32)18(13(4)29)22(19)35-15/h8-9,26,32-33H,6-7H2,1-5H3,(H,27,28,31)/b17-12+/t25-/m0/s1
• InChIKey: QALPSDCFRWMVHS-GCTXXEFPSA-N
• XLogP: 2.95
• TPSA: 154.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 110206471) is 3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)Nc3nc(C)cs3)C(=O)[C@@]12C.

What is the InChIKey of 3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is QALPSDCFRWMVHS-GCTXXEFPSA-N. The full InChI is InChI=1S/C25H25N3O7S/c1-10-9-36-24(27-10)28-16(31)6-7-26-12(3)17-14(30)8-15-25(5,23(17)34)19-21(33)11(2)20(32)18(13(4)29)22(19)35-15/h8-9,26,32-33H,6-7H2,1-5H3,(H,27,28,31)/b17-12+/t25-/m0/s1.

What are the key properties of 3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 511.56 g/mol, XLogP of 2.95, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 110206471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).