6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione

C25H22N8O4S2 — CID 166627497

About 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione

6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 166627497) has the molecular formula C25H22N8O4S2 and a molecular weight of 562.64 g/mol. Its IUPAC name is 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione
• PubChem CID: 166627497
• Molecular Formula: C25H22N8O4S2
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.12
• IUPAC Name: 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione
• SMILES: CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(c2nnc(C)s2)C3=O)CC1)c1csc(N)n1
• InChI: InChI=1S/C25H22N8O4S2/c1-13-28-29-25(39-13)33-21(34)15-5-3-4-14-18(7-6-16(19(14)15)22(33)35)31-8-10-32(11-9-31)23(36)20(30-37-2)17-12-38-24(26)27-17/h3-7,12H,8-11H2,1-2H3,(H2,26,27)/b30-20-
• InChIKey: LDGMKPFSNIYOBF-COEJQBHMSA-N
• XLogP: 2.54
• TPSA: 147.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione (CID 166627497) is 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione is CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(c2nnc(C)s2)C3=O)CC1)c1csc(N)n1.

What is the InChIKey of 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione?

The InChIKey is LDGMKPFSNIYOBF-COEJQBHMSA-N. The full InChI is InChI=1S/C25H22N8O4S2/c1-13-28-29-25(39-13)33-21(34)15-5-3-4-14-18(7-6-16(19(14)15)22(33)35)31-8-10-32(11-9-31)23(36)20(30-37-2)17-12-38-24(26)27-17/h3-7,12H,8-11H2,1-2H3,(H2,26,27)/b30-20-.

What are the key properties of 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione?

6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 562.64 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 166627497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).