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

C19H16ClNO3S — CID 110560537

IUPAC1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(SCCO)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H16ClNO3S/c1-12-14(20)8-5-9-15(12)21-18(23)16(13-6-3-2-4-7-13)17(19(21)24)25-11-10-22/h2-9,22H,10-11H2,1H3
InChIKeyUHJUMTFHGUFKNH-UHFFFAOYSA-N
MW373.86 g/mol
LogP3.66
Rot. Bonds5

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

1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110560537) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
PubChem CID110560537
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(SCCO)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H16ClNO3S/c1-12-14(20)8-5-9-15(12)21-18(23)16(13-6-3-2-4-7-13)17(19(21)24)25-11-10-22/h2-9,22H,10-11H2,1H3
InChIKeyUHJUMTFHGUFKNH-UHFFFAOYSA-N
XLogP3.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.66
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-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566727
1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110562180
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110571022
1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110544691
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558134
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568944
1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557160
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
CID 110570761
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570938
1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579756
1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558515
3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559408

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione (CID 110560537) is 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione is Cc1c(Cl)cccc1N1C(=O)C(SCCO)=C(c2ccccc2)C1=O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is UHJUMTFHGUFKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-12-14(20)8-5-9-15(12)21-18(23)16(13-6-3-2-4-7-13)17(19(21)24)25-11-10-22/h2-9,22H,10-11H2,1H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 373.86 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).