3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione

C17H13N3O4S — CID 6539511

IUPAC3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCSc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)NC2=O)cc1
InChIInChI=1S/C17H13N3O4S/c1-25-13-8-4-11(5-9-13)18-15-14(16(21)19-17(15)22)10-2-6-12(7-3-10)20(23)24/h2-9H,1H3,(H2,18,19,21,22)
InChIKeyCLDZMWNXQSYUGP-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.80
Rot. Bonds5

About 3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione

3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 6539511) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID6539511
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCSc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)NC2=O)cc1
InChIInChI=1S/C17H13N3O4S/c1-25-13-8-4-11(5-9-13)18-15-14(16(21)19-17(15)22)10-2-6-12(7-3-10)20(23)24/h2-9H,1H3,(H2,18,19,21,22)
InChIKeyCLDZMWNXQSYUGP-UHFFFAOYSA-N
XLogP2.80
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitrophenyl)-4-(phenylamino)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539454
3-{[4-(methylsulfanyl)phenyl]amino}-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539503
3-(2-chlorophenyl)-4-{[4-(methylsulfanyl)phenyl]amino}-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539504
3-(3-chlorophenyl)-4-{[4-(methylsulfanyl)phenyl]amino}-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539506
3-{[4-(methylsulfanyl)phenyl]amino}-4-(3-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539508
3-(4-chlorophenyl)-4-((4-(methylsulfanyl)phenyl)amino)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539509
Thiophene-2-carboxylic acid [2-(3-nitro-phenyl)-1-p-tolylcarbamoyl-vinyl]-amide
CID 5442636
N-(2-Methylsulfanylphenyl)-4-nitro-benzamide
CID 877269
N-[3-(methylthio)phenyl]-2-(2-nitrophenyl)acetamide
CID 951610
3-(4-Methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 164622872
N-[2-(methylthio)phenyl]-2-(2-nitrophenyl)acetamide
CID 956529
3-(4-Methylsulfanylanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione
CID 44371808

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 6539511) is 3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is CSc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)NC2=O)cc1.
What is the InChIKey of 3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is CLDZMWNXQSYUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-25-13-8-4-11(5-9-13)18-15-14(16(21)19-17(15)22)10-2-6-12(7-3-10)20(23)24/h2-9H,1H3,(H2,18,19,21,22).
What are the key properties of 3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 355.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 6539511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).