4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid

C17H18N6O6S2 — CID 172724800

About 4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid

4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid (PubChem CID 172724800) has the molecular formula C17H18N6O6S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid
• PubChem CID: 172724800
• Molecular Formula: C17H18N6O6S2
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.07
• IUPAC Name: 4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid
• SMILES: CS(=O)(=O)O.NC(N)=NCc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
• InChI: InChI=1S/C16H14N6O3S.CH4O3S/c17-15(18)19-8-9-1-3-10(4-2-9)14(23)21-16-20-12-6-5-11(22(24)25)7-13(12)26-16;1-5(2,3)4/h1-7H,8H2,(H4,17,18,19)(H,20,21,23);1H3,(H,2,3,4)
• InChIKey: GZQUPAOZJFFJQH-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 203.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid?

The IUPAC name of 4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid (CID 172724800) is 4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid.

What is the SMILES notation for 4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid?

The canonical SMILES for 4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NCc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1.

What is the InChIKey of 4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid?

The InChIKey is GZQUPAOZJFFJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3S.CH4O3S/c17-15(18)19-8-9-1-3-10(4-2-9)14(23)21-16-20-12-6-5-11(22(24)25)7-13(12)26-16;1-5(2,3)4/h1-7H,8H2,(H4,17,18,19)(H,20,21,23);1H3,(H,2,3,4).

What are the key properties of 4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid?

4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid has a molecular weight of 466.50 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid is sourced from PubChem (CID 172724800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).