2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C14H14ClN3OS2 — CID 4148862

IUPAC2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nc(-c2ccccc2Cl)ns1)N1CCCC1
InChIInChI=1S/C14H14ClN3OS2/c15-11-6-2-1-5-10(11)13-16-14(21-17-13)20-9-12(19)18-7-3-4-8-18/h1-2,5-6H,3-4,7-9H2
InChIKeyLZQMULWONDDBME-UHFFFAOYSA-N
MW339.87 g/mol
LogP3.57
Rot. Bonds4

About 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 4148862) has the molecular formula C14H14ClN3OS2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID4148862
Molecular FormulaC14H14ClN3OS2
Molecular Weight339.87 g/mol
Exact Mass339.03
IUPAC Name2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nc(-c2ccccc2Cl)ns1)N1CCCC1
InChIInChI=1S/C14H14ClN3OS2/c15-11-6-2-1-5-10(11)13-16-14(21-17-13)20-9-12(19)18-7-3-4-8-18/h1-2,5-6H,3-4,7-9H2
InChIKeyLZQMULWONDDBME-UHFFFAOYSA-N
XLogP3.57
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 4148862) is 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nc(-c2ccccc2Cl)ns1)N1CCCC1.
What is the InChIKey of 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is LZQMULWONDDBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS2/c15-11-6-2-1-5-10(11)13-16-14(21-17-13)20-9-12(19)18-7-3-4-8-18/h1-2,5-6H,3-4,7-9H2.
What are the key properties of 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 339.87 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 4148862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).