carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate

C6H7N3O5S2 — CID 57192267

IUPACcarbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate
SMILESCCS(=O)(=O)c1nnc(C(=O)OC(N)=O)s1
InChIInChI=1S/C6H7N3O5S2/c1-2-16(12,13)6-9-8-3(15-6)4(10)14-5(7)11/h2H2,1H3,(H2,7,11)
InChIKeyJWHPJBWSWBYRIW-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.43
Rot. Bonds3

About carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate

carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 57192267) has the molecular formula C6H7N3O5S2 and a molecular weight of 265.27 g/mol. Its IUPAC name is carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namecarbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate
PubChem CID57192267
Molecular FormulaC6H7N3O5S2
Molecular Weight265.27 g/mol
Exact Mass264.98
IUPAC Namecarbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate
SMILESCCS(=O)(=O)c1nnc(C(=O)OC(N)=O)s1
InChIInChI=1S/C6H7N3O5S2/c1-2-16(12,13)6-9-8-3(15-6)4(10)14-5(7)11/h2H2,1H3,(H2,7,11)
InChIKeyJWHPJBWSWBYRIW-UHFFFAOYSA-N
XLogP-0.43
TPSA129.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate (CID 57192267) is carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate is CCS(=O)(=O)c1nnc(C(=O)OC(N)=O)s1.
What is the InChIKey of carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is JWHPJBWSWBYRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O5S2/c1-2-16(12,13)6-9-8-3(15-6)4(10)14-5(7)11/h2H2,1H3,(H2,7,11).
What are the key properties of carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate?
carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 265.27 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 5-ethylsulfonyl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 57192267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).