5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride

C7H5ClF3N3O3S2 — CID 168713007

IUPAC5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H5ClF3N3O3S2/c8-19(16,17)3-1-4(15)14(2-3)6-13-12-5(18-6)7(9,10)11/h3H,1-2H2
InChIKeyCBNILKNYMBPHQS-UHFFFAOYSA-N
MW335.72 g/mol
LogP1.23
Rot. Bonds2

About 5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride

5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride (PubChem CID 168713007) has the molecular formula C7H5ClF3N3O3S2 and a molecular weight of 335.72 g/mol. Its IUPAC name is 5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride
PubChem CID168713007
Molecular FormulaC7H5ClF3N3O3S2
Molecular Weight335.72 g/mol
Exact Mass334.94
IUPAC Name5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H5ClF3N3O3S2/c8-19(16,17)3-1-4(15)14(2-3)6-13-12-5(18-6)7(9,10)11/h3H,1-2H2
InChIKeyCBNILKNYMBPHQS-UHFFFAOYSA-N
XLogP1.23
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.72
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride?
The IUPAC name of 5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride (CID 168713007) is 5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1c1nnc(C(F)(F)F)s1.
What is the InChIKey of 5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride?
The InChIKey is CBNILKNYMBPHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3N3O3S2/c8-19(16,17)3-1-4(15)14(2-3)6-13-12-5(18-6)7(9,10)11/h3H,1-2H2.
What are the key properties of 5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride?
5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride has a molecular weight of 335.72 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168713007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).