1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione

C20H20N2O3S — CID 168556340

IUPAC1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione
SMILESCc1ccc(CSc2ccccc2NC2=CC(=O)N(CCO)C2=O)cc1
InChIInChI=1S/C20H20N2O3S/c1-14-6-8-15(9-7-14)13-26-18-5-3-2-4-16(18)21-17-12-19(24)22(10-11-23)20(17)25/h2-9,12,21,23H,10-11,13H2,1H3
InChIKeyJXXAYHFYGWSOAZ-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.94
Rot. Bonds7

About 1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione (PubChem CID 168556340) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione
PubChem CID168556340
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione
SMILESCc1ccc(CSc2ccccc2NC2=CC(=O)N(CCO)C2=O)cc1
InChIInChI=1S/C20H20N2O3S/c1-14-6-8-15(9-7-14)13-26-18-5-3-2-4-16(18)21-17-12-19(24)22(10-11-23)20(17)25/h2-9,12,21,23H,10-11,13H2,1H3
InChIKeyJXXAYHFYGWSOAZ-UHFFFAOYSA-N
XLogP2.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-(2-propylsulfanylanilino)pyrrole-2,5-dione
CID 168560233
3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560468
1-(2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]anilino]pyrrole-2,5-dione
CID 168556433
N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168559539
N-(3,5-dimethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168558499
3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559724
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzenesulfonamide
CID 168556258
1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557850
3-[2,6-di(propan-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557058
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
CID 168559358
3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556799
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-4-methylbenzamide
CID 168560087

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione (CID 168556340) is 1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione is Cc1ccc(CSc2ccccc2NC2=CC(=O)N(CCO)C2=O)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione?
The InChIKey is JXXAYHFYGWSOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14-6-8-15(9-7-14)13-26-18-5-3-2-4-16(18)21-17-12-19(24)22(10-11-23)20(17)25/h2-9,12,21,23H,10-11,13H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione has a molecular weight of 368.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168556340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).