10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

C23H29N9O9S2 — CID 177395971

IUPAC10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESNS(=O)(=O)c1nn2cc(-c3ccc(NC(=O)CN4CCN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC4)cc3)nc2s1
InChIInChI=1S/C23H29N9O9S2/c24-43(40,41)20-27-32-13-17(26-19(32)42-20)15-1-3-16(4-2-15)25-18(33)14-28-5-7-29(21(34)35)9-11-31(23(38)39)12-10-30(8-6-28)22(36)37/h1-4,13H,5-12,14H2,(H,25,33)(H,34,35)(H,36,37)(H,38,39)(H2,24,40,41)
InChIKeyHZNXDHVHDUIHTA-UHFFFAOYSA-N
MW639.67 g/mol
LogP0.30
Rot. Bonds5

About 10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (PubChem CID 177395971) has the molecular formula C23H29N9O9S2 and a molecular weight of 639.67 g/mol. Its IUPAC name is 10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.

Molecular Properties

Compound Name10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
PubChem CID177395971
Molecular FormulaC23H29N9O9S2
Molecular Weight639.67 g/mol
Exact Mass639.15
IUPAC Name10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESNS(=O)(=O)c1nn2cc(-c3ccc(NC(=O)CN4CCN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC4)cc3)nc2s1
InChIInChI=1S/C23H29N9O9S2/c24-43(40,41)20-27-32-13-17(26-19(32)42-20)15-1-3-16(4-2-15)25-18(33)14-28-5-7-29(21(34)35)9-11-31(23(38)39)12-10-30(8-6-28)22(36)37/h1-4,13H,5-12,14H2,(H,25,33)(H,34,35)(H,36,37)(H,38,39)(H2,24,40,41)
InChIKeyHZNXDHVHDUIHTA-UHFFFAOYSA-N
XLogP0.30
TPSA244.31 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.67
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid with MolForge

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Related Compounds

N-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 10150754
6-[4-(4-hydroxyphenyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 143559942
6-(3,4-dihydroxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 10308514
methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 21110252
bromomethane;6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 91559737
6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 89154561
6-(3-phenyl-1,2-oxazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 21110249
2-bromo-1-(4-pentylphenyl)ethanone;6-(4-pentylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 161240284
2-(azepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 732235
2-[4-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 25468496
6-(4-phenyl-1,2-oxazol-3-yl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 68797550
2-(4-acetylpiperazin-1-yl)-N-(4-methylphenyl)acetamide
CID 2697560

Frequently Asked Questions

What is the IUPAC name of 10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The IUPAC name of 10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (CID 177395971) is 10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.
What is the SMILES notation for 10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The canonical SMILES for 10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is NS(=O)(=O)c1nn2cc(-c3ccc(NC(=O)CN4CCN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC4)cc3)nc2s1.
What is the InChIKey of 10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The InChIKey is HZNXDHVHDUIHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O9S2/c24-43(40,41)20-27-32-13-17(26-19(32)42-20)15-1-3-16(4-2-15)25-18(33)14-28-5-7-29(21(34)35)9-11-31(23(38)39)12-10-30(8-6-28)22(36)37/h1-4,13H,5-12,14H2,(H,25,33)(H,34,35)(H,36,37)(H,38,39)(H2,24,40,41).
What are the key properties of 10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid has a molecular weight of 639.67 g/mol, XLogP of 0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-oxo-2-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)anilino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is sourced from PubChem (CID 177395971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).