1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one

C18H19N3O2S3 — CID 8752671

IUPAC1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
SMILESC=C(C)CSc1nnc(SCC(=O)c2ccc(N3CCCC3=O)cc2)s1
InChIInChI=1S/C18H19N3O2S3/c1-12(2)10-24-17-19-20-18(26-17)25-11-15(22)13-5-7-14(8-6-13)21-9-3-4-16(21)23/h5-8H,1,3-4,9-11H2,2H3
InChIKeyXFCOQOKFEFSSEJ-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.31
Rot. Bonds8

About 1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one

1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one (PubChem CID 8752671) has the molecular formula C18H19N3O2S3 and a molecular weight of 405.57 g/mol. Its IUPAC name is 1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
PubChem CID8752671
Molecular FormulaC18H19N3O2S3
Molecular Weight405.57 g/mol
Exact Mass405.06
IUPAC Name1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
SMILESC=C(C)CSc1nnc(SCC(=O)c2ccc(N3CCCC3=O)cc2)s1
InChIInChI=1S/C18H19N3O2S3/c1-12(2)10-24-17-19-20-18(26-17)25-11-15(22)13-5-7-14(8-6-13)21-9-3-4-16(21)23/h5-8H,1,3-4,9-11H2,2H3
InChIKeyXFCOQOKFEFSSEJ-UHFFFAOYSA-N
XLogP4.31
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanylphenyl]acetamide
CID 8881981
1-[4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]phenyl]pyrrolidin-2-one
CID 27139734
1-[4-[2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 6493724
1-[4-(3-methylbutanoyl)phenyl]pyrrolidin-2-one
CID 43161134
1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8844789
1-[4-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 55404466
3-[4-ethyl-5-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 8975471
1-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8841173
1-(4-heptanoylphenyl)pyrrolidin-2-one
CID 114752117
1-[4-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8975056
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 46667553

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one (CID 8752671) is 1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one is C=C(C)CSc1nnc(SCC(=O)c2ccc(N3CCCC3=O)cc2)s1.
What is the InChIKey of 1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?
The InChIKey is XFCOQOKFEFSSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S3/c1-12(2)10-24-17-19-20-18(26-17)25-11-15(22)13-5-7-14(8-6-13)21-9-3-4-16(21)23/h5-8H,1,3-4,9-11H2,2H3.
What are the key properties of 1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?
1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one has a molecular weight of 405.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 8752671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).