2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide

C26H30N4O5S — CID 21142721

About 2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide

2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide (PubChem CID 21142721) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide
• PubChem CID: 21142721
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: 2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide
• SMILES: Cc1nc(Nc2ccccc2[NH+]([O-])O)sc1C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C26H30N4O5S/c1-14(2)17-9-8-10-18(15(3)4)23(17)29-25(33)22(32)13-21(31)24-16(5)27-26(36-24)28-19-11-6-7-12-20(19)30(34)35/h6-12,14-15,30,34H,13H2,1-5H3,(H,27,28)(H,29,33)
• InChIKey: HUUYZBVJEKJIKE-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 135.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide?

The IUPAC name of 2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide (CID 21142721) is 2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide is Cc1nc(Nc2ccccc2[NH+]([O-])O)sc1C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C.

What is the InChIKey of 2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide?

The InChIKey is HUUYZBVJEKJIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-14(2)17-9-8-10-18(15(3)4)23(17)29-25(33)22(32)13-21(31)24-16(5)27-26(36-24)28-19-11-6-7-12-20(19)30(34)35/h6-12,14-15,30,34H,13H2,1-5H3,(H,27,28)(H,29,33).

What are the key properties of 2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide?

2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide has a molecular weight of 510.62 g/mol, XLogP of 4.63, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[2,6-di(propan-2-yl)anilino]-3,4-dioxobutanoyl]-4-methyl-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21142721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).