2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate

C13H16N4O7S3 — CID 74996971

IUPAC2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate
SMILESCOCCOC(=O)c1cccc(S(=O)(=O)N=c2sc(S(N)(=O)=O)nn2C)c1
InChIInChI=1S/C13H16N4O7S3/c1-17-12(25-13(15-17)26(14,19)20)16-27(21,22)10-5-3-4-9(8-10)11(18)24-7-6-23-2/h3-5,8H,6-7H2,1-2H3,(H2,14,19,20)
InChIKeyGPUZIHLGFQGDPQ-UHFFFAOYSA-N
MW436.49 g/mol
LogP-0.78
Rot. Bonds7

About 2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate

2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate (PubChem CID 74996971) has the molecular formula C13H16N4O7S3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate
PubChem CID74996971
Molecular FormulaC13H16N4O7S3
Molecular Weight436.49 g/mol
Exact Mass436.02
IUPAC Name2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate
SMILESCOCCOC(=O)c1cccc(S(=O)(=O)N=c2sc(S(N)(=O)=O)nn2C)c1
InChIInChI=1S/C13H16N4O7S3/c1-17-12(25-13(15-17)26(14,19)20)16-27(21,22)10-5-3-4-9(8-10)11(18)24-7-6-23-2/h3-5,8H,6-7H2,1-2H3,(H2,14,19,20)
InChIKeyGPUZIHLGFQGDPQ-UHFFFAOYSA-N
XLogP-0.78
TPSA160.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate
CID 74996973
(5E)-4-methyl-5-(4-methylphenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide
CID 10807668
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
2-amino-N-[2-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylanilino]-2-oxoethyl]acetamide
CID 10813944
2-ethoxyethyl 3-sulfamoylbenzoate
CID 60642833
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
2-propan-2-yloxyethyl 3-sulfamoylbenzoate
CID 60643819
2-butoxyethyl 3-sulfamoylbenzoate
CID 65382492
dodecyl 3-sulfamoylbenzoate
CID 57216303
(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
CID 106668652
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40849304

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate?
The IUPAC name of 2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate (CID 74996971) is 2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate.
What is the SMILES notation for 2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate?
The canonical SMILES for 2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate is COCCOC(=O)c1cccc(S(=O)(=O)N=c2sc(S(N)(=O)=O)nn2C)c1.
What is the InChIKey of 2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate?
The InChIKey is GPUZIHLGFQGDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O7S3/c1-17-12(25-13(15-17)26(14,19)20)16-27(21,22)10-5-3-4-9(8-10)11(18)24-7-6-23-2/h3-5,8H,6-7H2,1-2H3,(H2,14,19,20).
What are the key properties of 2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate?
2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate has a molecular weight of 436.49 g/mol, XLogP of -0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate is sourced from PubChem (CID 74996971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).