3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione

C22H12ClF2NO2S — CID 110544579

IUPAC3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(c2ccc(F)cc2)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C22H12ClF2NO2S/c23-14-6-10-18(11-7-14)29-20-19(13-4-8-15(24)9-5-13)21(27)26(22(20)28)17-3-1-2-16(25)12-17/h1-12H
InChIKeyVUZQRGVYBFWTRB-UHFFFAOYSA-N
MW427.86 g/mol
LogP5.70
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110544579) has the molecular formula C22H12ClF2NO2S and a molecular weight of 427.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110544579
Molecular FormulaC22H12ClF2NO2S
Molecular Weight427.86 g/mol
Exact Mass427.02
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(c2ccc(F)cc2)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C22H12ClF2NO2S/c23-14-6-10-18(11-7-14)29-20-19(13-4-8-15(24)9-5-13)21(27)26(22(20)28)17-3-1-2-16(25)12-17/h1-12H
InChIKeyVUZQRGVYBFWTRB-UHFFFAOYSA-N
XLogP5.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.86
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-1-(3,4-difluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110562040
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557070
3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544764
3-(4-chlorophenyl)-4-(4-fluoroanilino)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599639
3-(4-chlorophenyl)sulfanyl-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110558510
3-(4-chlorophenyl)sulfanyl-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110547726
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110570652
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110570418
3-benzylsulfanyl-1-(4-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545229
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557545
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110570882
3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110570416

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110544579) is 3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is O=C1C(Sc2ccc(Cl)cc2)=C(c2ccc(F)cc2)C(=O)N1c1cccc(F)c1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is VUZQRGVYBFWTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF2NO2S/c23-14-6-10-18(11-7-14)29-20-19(13-4-8-15(24)9-5-13)21(27)26(22(20)28)17-3-1-2-16(25)12-17/h1-12H.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 427.86 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110544579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).