methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide

C18H27N5O10S4 — CID 21110252

About methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide

methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide (PubChem CID 21110252) has the molecular formula C18H27N5O10S4 and a molecular weight of 601.71 g/mol. Its IUPAC name is methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide.

Molecular Properties

• Compound Name: methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
• PubChem CID: 21110252
• Molecular Formula: C18H27N5O10S4
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.06
• IUPAC Name: methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
• SMILES: CS(=O)(=O)O.CS(=O)(=O)O.NS(=O)(=O)c1nn2cc(-c3ccc(OCCN4CCOCC4)cc3)nc2s1
• InChI: InChI=1S/C16H19N5O4S2.2CH4O3S/c17-27(22,23)16-19-21-11-14(18-15(21)26-16)12-1-3-13(4-2-12)25-10-7-20-5-8-24-9-6-20;2*1-5(2,3)4/h1-4,11H,5-10H2,(H2,17,22,23);2*1H3,(H,2,3,4)
• InChIKey: SEBUBUBQEZSFLP-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 220.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?

The IUPAC name of methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide (CID 21110252) is methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide.

What is the SMILES notation for methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?

The canonical SMILES for methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide is CS(=O)(=O)O.CS(=O)(=O)O.NS(=O)(=O)c1nn2cc(-c3ccc(OCCN4CCOCC4)cc3)nc2s1.

What is the InChIKey of methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?

The InChIKey is SEBUBUBQEZSFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S2.2CH4O3S/c17-27(22,23)16-19-21-11-14(18-15(21)26-16)12-1-3-13(4-2-12)25-10-7-20-5-8-24-9-6-20;2*1-5(2,3)4/h1-4,11H,5-10H2,(H2,17,22,23);2*1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?

methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide has a molecular weight of 601.71 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide is sourced from PubChem (CID 21110252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).