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

C19H17ClN2O3S — CID 168560468

IUPAC3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccccc2SCc2ccccc2Cl)C(=O)N1CCO
InChIInChI=1S/C19H17ClN2O3S/c20-14-6-2-1-5-13(14)12-26-17-8-4-3-7-15(17)21-16-11-18(24)22(9-10-23)19(16)25/h1-8,11,21,23H,9-10,12H2
InChIKeyYMUZWZQQVOYTQQ-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.29
Rot. Bonds7

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

3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168560468) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168560468
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccccc2SCc2ccccc2Cl)C(=O)N1CCO
InChIInChI=1S/C19H17ClN2O3S/c20-14-6-2-1-5-13(14)12-26-17-8-4-3-7-15(17)21-16-11-18(24)22(9-10-23)19(16)25/h1-8,11,21,23H,9-10,12H2
InChIKeyYMUZWZQQVOYTQQ-UHFFFAOYSA-N
XLogP3.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.29
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-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione
CID 168556340
1-(2-hydroxyethyl)-3-(2-propylsulfanylanilino)pyrrole-2,5-dione
CID 168560233
1-(2-hydroxyethyl)-3-[2-(2-pyridin-2-ylethyl)anilino]pyrrole-2,5-dione
CID 168556445
3-[4-chloro-2-(hydroxymethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559789
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557850
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzenesulfonamide
CID 168556258
3-(2-chloro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556270
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
3-[2-(cyclohexylamino)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559383
3-[2,6-di(propan-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557058

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168560468) is 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccccc2SCc2ccccc2Cl)C(=O)N1CCO.
What is the InChIKey of 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is YMUZWZQQVOYTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-14-6-2-1-5-13(14)12-26-17-8-4-3-7-15(17)21-16-11-18(24)22(9-10-23)19(16)25/h1-8,11,21,23H,9-10,12H2.
What are the key properties of 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 388.88 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168560468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).