2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide

C17H19N5O5S — CID 142883388

About 2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide (PubChem CID 142883388) has the molecular formula C17H19N5O5S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide
• PubChem CID: 142883388
• Molecular Formula: C17H19N5O5S
• Molecular Weight: 405.44 g/mol
• Exact Mass: 405.11
• IUPAC Name: 2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide
• SMILES: Cc1ccc(C/N=C2\NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)o1
• InChI: InChI=1S/C17H19N5O5S/c1-10-7-8-11(27-10)9-18-15-16(21-28(25,26)20-15)19-13-6-4-5-12(14(13)23)17(24)22(2)3/h4-8,23H,9H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: VPIALGKTIQANNV-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.44
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide?

The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide (CID 142883388) is 2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide.

What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide?

The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide is Cc1ccc(C/N=C2\NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)o1.

What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide?

The InChIKey is VPIALGKTIQANNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5S/c1-10-7-8-11(27-10)9-18-15-16(21-28(25,26)20-15)19-13-6-4-5-12(14(13)23)17(24)22(2)3/h4-8,23H,9H2,1-3H3,(H,18,20)(H,19,21).

What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide?

2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide has a molecular weight of 405.44 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide is sourced from PubChem (CID 142883388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).