2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole

C17H14N6O4S2 — CID 123541479

About 2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole

2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole (PubChem CID 123541479) has the molecular formula C17H14N6O4S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
• PubChem CID: 123541479
• Molecular Formula: C17H14N6O4S2
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.05
• IUPAC Name: 2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
• SMILES: NS(=O)(=O)NCc1nnc(C(N=O)c2nc3ccc(-c4ccccc4)cc3s2)o1
• InChI: InChI=1S/C17H14N6O4S2/c18-29(25,26)19-9-14-21-22-16(27-14)15(23-24)17-20-12-7-6-11(8-13(12)28-17)10-4-2-1-3-5-10/h1-8,15,19H,9H2,(H2,18,25,26)
• InChIKey: KZLXAVNMBQRNFZ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 153.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole (CID 123541479) is 2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole is NS(=O)(=O)NCc1nnc(C(N=O)c2nc3ccc(-c4ccccc4)cc3s2)o1.

What is the InChIKey of 2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?

The InChIKey is KZLXAVNMBQRNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O4S2/c18-29(25,26)19-9-14-21-22-16(27-14)15(23-24)17-20-12-7-6-11(8-13(12)28-17)10-4-2-1-3-5-10/h1-8,15,19H,9H2,(H2,18,25,26).

What are the key properties of 2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?

2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole has a molecular weight of 430.47 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 123541479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).