ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate

C11H10N4O6S2 — CID 71852333

IUPACethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H10N4O6S2/c1-2-21-10(16)9-12-13-11(22-9)14-23(19,20)8-5-3-7(4-6-8)15(17)18/h3-6H,2H2,1H3,(H,13,14)
InChIKeyWMEUGBDVGJUNSW-UHFFFAOYSA-N
MW358.36 g/mol
LogP1.42
Rot. Bonds6

About ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 71852333) has the molecular formula C11H10N4O6S2 and a molecular weight of 358.36 g/mol. Its IUPAC name is ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate
PubChem CID71852333
Molecular FormulaC11H10N4O6S2
Molecular Weight358.36 g/mol
Exact Mass358.00
IUPAC Nameethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H10N4O6S2/c1-2-21-10(16)9-12-13-11(22-9)14-23(19,20)8-5-3-7(4-6-8)15(17)18/h3-6H,2H2,1H3,(H,13,14)
InChIKeyWMEUGBDVGJUNSW-UHFFFAOYSA-N
XLogP1.42
TPSA141.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 2053737
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184
N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide
CID 122302186
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
CID 11235986
2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 121215679
3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19203801

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate (CID 71852333) is ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is WMEUGBDVGJUNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O6S2/c1-2-21-10(16)9-12-13-11(22-9)14-23(19,20)8-5-3-7(4-6-8)15(17)18/h3-6H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 71852333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).