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

C18H22N4O4S2 — CID 53152235

IUPACmethyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2c(C(C)C)nc3sc(C(C)C)nn23)c1
InChIInChI=1S/C18H22N4O4S2/c1-10(2)14-16(22-18(19-14)27-15(20-22)11(3)4)28(24,25)21-13-8-6-7-12(9-13)17(23)26-5/h6-11,21H,1-5H3
InChIKeyYDTLWARKQJUYFD-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.62
Rot. Bonds6

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

methyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate (PubChem CID 53152235) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate
PubChem CID53152235
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC Namemethyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2c(C(C)C)nc3sc(C(C)C)nn23)c1
InChIInChI=1S/C18H22N4O4S2/c1-10(2)14-16(22-18(19-14)27-15(20-22)11(3)4)28(24,25)21-13-8-6-7-12(9-13)17(23)26-5/h6-11,21H,1-5H3
InChIKeyYDTLWARKQJUYFD-UHFFFAOYSA-N
XLogP3.62
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 3-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate
CID 53152205
methyl 4-[(6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)sulfonylamino]benzoate
CID 53152182
2-methyl-N-phenyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53152162
N-(3-cyanophenyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53152201
N-(3,4-dimethylphenyl)-6-methyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53152039
N-(4-chlorophenyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53152187
N-(4-ethoxyphenyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53152177
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate
CID 106273151
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892
methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate
CID 43405556
methyl 3-[(4-butan-2-ylphenyl)sulfonylamino]benzoate
CID 22774690

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate?
The IUPAC name of methyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate (CID 53152235) is methyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2c(C(C)C)nc3sc(C(C)C)nn23)c1.
What is the InChIKey of methyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate?
The InChIKey is YDTLWARKQJUYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-10(2)14-16(22-18(19-14)27-15(20-22)11(3)4)28(24,25)21-13-8-6-7-12(9-13)17(23)26-5/h6-11,21H,1-5H3.
What are the key properties of methyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate?
methyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate has a molecular weight of 422.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,6-di(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]sulfonylamino]benzoate is sourced from PubChem (CID 53152235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).