methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate

C17H20N4O4S2 — CID 53152205

IUPACmethyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate
SMILESCCc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C17H20N4O4S2/c1-5-13-15(21-17(18-13)26-14(19-21)10(2)3)27(23,24)20-12-8-6-7-11(9-12)16(22)25-4/h6-10,20H,5H2,1-4H3
InChIKeyJFNURVOEAZDLTI-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.06
Rot. Bonds6

About methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate

methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate (PubChem CID 53152205) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate
PubChem CID53152205
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Namemethyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate
SMILESCCc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C17H20N4O4S2/c1-5-13-15(21-17(18-13)26-14(19-21)10(2)3)27(23,24)20-12-8-6-7-11(9-12)16(22)25-4/h6-10,20H,5H2,1-4H3
InChIKeyJFNURVOEAZDLTI-UHFFFAOYSA-N
XLogP3.06
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate with MolForge

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Related Compounds

methyl 4-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate
CID 53152182
methyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate
CID 53152235
N-(3-cyanophenyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53152201
N-(4-ethoxyphenyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53152177
6-ethyl-2-methyl-N-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53152056
6-ethyl-N-(3-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53152086
N-(3,4-dimethylphenyl)-6-methyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53152039
methyl 3-[(4-butan-2-ylphenyl)sulfonylamino]benzoate
CID 22774690
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate
CID 43405556
2-[(3-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361772
methyl 3-(chloromethylsulfonylamino)benzoate
CID 63665328

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate (CID 53152205) is methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate is CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate?
The InChIKey is JFNURVOEAZDLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-5-13-15(21-17(18-13)26-14(19-21)10(2)3)27(23,24)20-12-8-6-7-11(9-12)16(22)25-4/h6-10,20H,5H2,1-4H3.
What are the key properties of methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate?
methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate has a molecular weight of 408.51 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate is sourced from PubChem (CID 53152205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).