1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione

C18H13Cl2NO3S — CID 110562180

IUPAC1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccccc2)C(=O)N1c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H13Cl2NO3S/c19-12-6-7-13(20)14(10-12)21-17(23)15(11-4-2-1-3-5-11)16(18(21)24)25-9-8-22/h1-7,10,22H,8-9H2
InChIKeyQYTYFBQBHYYZJK-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.00
Rot. Bonds5

About 1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione

1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110562180) has the molecular formula C18H13Cl2NO3S and a molecular weight of 394.28 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
PubChem CID110562180
Molecular FormulaC18H13Cl2NO3S
Molecular Weight394.28 g/mol
Exact Mass393.00
IUPAC Name1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccccc2)C(=O)N1c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H13Cl2NO3S/c19-12-6-7-13(20)14(10-12)21-17(23)15(11-4-2-1-3-5-11)16(18(21)24)25-9-8-22/h1-7,10,22H,8-9H2
InChIKeyQYTYFBQBHYYZJK-UHFFFAOYSA-N
XLogP4.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560537
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110571022
1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110570858
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568944
1-(2,5-dichlorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110562167
1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575853
1-(2,5-dichlorophenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110574784
1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110546005
1-benzyl-3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569513
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570938
3-(2,4-dichlorophenyl)-1-(2,5-difluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568977
3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569023

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione (CID 110562180) is 1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione is O=C1C(SCCO)=C(c2ccccc2)C(=O)N1c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is QYTYFBQBHYYZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3S/c19-12-6-7-13(20)14(10-12)21-17(23)15(11-4-2-1-3-5-11)16(18(21)24)25-9-8-22/h1-7,10,22H,8-9H2.
What are the key properties of 1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 394.28 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110562180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).