2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide

C26H20ClFN4O2S2 — CID 17204288

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(C2CC(=O)N(c3ccc(F)cc3)C2)s1)c1ccccc1SCc1ccccc1Cl
InChIInChI=1S/C26H20ClFN4O2S2/c27-21-7-3-1-5-16(21)15-35-22-8-4-2-6-20(22)24(34)29-26-31-30-25(36-26)17-13-23(33)32(14-17)19-11-9-18(28)10-12-19/h1-12,17H,13-15H2,(H,29,31,34)
InChIKeyWPPHGIIPAKKQTK-UHFFFAOYSA-N
MW539.06 g/mol
LogP6.40
Rot. Bonds7

About 2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide

2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17204288) has the molecular formula C26H20ClFN4O2S2 and a molecular weight of 539.06 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17204288
Molecular FormulaC26H20ClFN4O2S2
Molecular Weight539.06 g/mol
Exact Mass538.07
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(C2CC(=O)N(c3ccc(F)cc3)C2)s1)c1ccccc1SCc1ccccc1Cl
InChIInChI=1S/C26H20ClFN4O2S2/c27-21-7-3-1-5-16(21)15-35-22-8-4-2-6-20(22)24(34)29-26-31-30-25(36-26)17-13-23(33)32(14-17)19-11-9-18(28)10-12-19/h1-12,17H,13-15H2,(H,29,31,34)
InChIKeyWPPHGIIPAKKQTK-UHFFFAOYSA-N
XLogP6.40
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.06
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17204301
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide
CID 17204384
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 17203029
(E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203493
N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 40966404
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 17203643
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
CID 17204177
2,5-dichloro-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203220
N-[5-[1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17204228
N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 17204243
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 40966157
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203283

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide (CID 17204288) is 2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(C2CC(=O)N(c3ccc(F)cc3)C2)s1)c1ccccc1SCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WPPHGIIPAKKQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O2S2/c27-21-7-3-1-5-16(21)15-35-22-8-4-2-6-20(22)24(34)29-26-31-30-25(36-26)17-13-23(33)32(14-17)19-11-9-18(28)10-12-19/h1-12,17H,13-15H2,(H,29,31,34).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 539.06 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17204288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).