4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

C9H12ClN3OS2 — CID 168687429

IUPAC4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESCCCSc1nnc(N2CC(Cl)CC2=O)s1
InChIInChI=1S/C9H12ClN3OS2/c1-2-3-15-9-12-11-8(16-9)13-5-6(10)4-7(13)14/h6H,2-5H2,1H3
InChIKeyDLOAJLVNFSDYPC-UHFFFAOYSA-N
MW277.80 g/mol
LogP2.38
Rot. Bonds4

About 4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (PubChem CID 168687429) has the molecular formula C9H12ClN3OS2 and a molecular weight of 277.80 g/mol. Its IUPAC name is 4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
PubChem CID168687429
Molecular FormulaC9H12ClN3OS2
Molecular Weight277.80 g/mol
Exact Mass277.01
IUPAC Name4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESCCCSc1nnc(N2CC(Cl)CC2=O)s1
InChIInChI=1S/C9H12ClN3OS2/c1-2-3-15-9-12-11-8(16-9)13-5-6(10)4-7(13)14/h6H,2-5H2,1H3
InChIKeyDLOAJLVNFSDYPC-UHFFFAOYSA-N
XLogP2.38
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

[5-oxo-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168672780
4-amino-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168699321
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662181
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 168687504
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168717128
[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680883
1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708714
1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168687260
1-methyl-4-morpholin-4-yl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one
CID 70638431
4-chloro-1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 168690055
4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168687334
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483668

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (CID 168687429) is 4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is CCCSc1nnc(N2CC(Cl)CC2=O)s1.
What is the InChIKey of 4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The InChIKey is DLOAJLVNFSDYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS2/c1-2-3-15-9-12-11-8(16-9)13-5-6(10)4-7(13)14/h6H,2-5H2,1H3.
What are the key properties of 4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one has a molecular weight of 277.80 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168687429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).