3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione

C16H13N3O4S — CID 3413736

IUPAC3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2C(=O)SC(Nc3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C16H13N3O4S/c1-10-6-8-11(9-7-10)18-15(20)14(24-16(18)21)17-12-4-2-3-5-13(12)19(22)23/h2-9,14,17H,1H3
InChIKeyLOSKTKYWIYMADR-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.54
Rot. Bonds4

About 3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione

3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione (PubChem CID 3413736) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione
PubChem CID3413736
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2C(=O)SC(Nc3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C16H13N3O4S/c1-10-6-8-11(9-7-10)18-15(20)14(24-16(18)21)17-12-4-2-3-5-13(12)19(22)23/h2-9,14,17H,1H3
InChIKeyLOSKTKYWIYMADR-UHFFFAOYSA-N
XLogP3.54
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-anilino-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 3107998
(5R)-5-(2-methylanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 7345725
5-(2-bromoanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 3123235
5-(2,4-dimethylanilino)-3-(4-fluorophenyl)-1,3-thiazolidine-2,4-dione
CID 16643915
(5R)-5-(2-fluoroanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2013805
(5R)-5-(3-chloro-4-methylanilino)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1349788
4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 1380331
methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate
CID 2001632
5-methyl-3-(4-methylphenyl)-1-(2-nitrophenyl)imidazolidine-2,4-dione
CID 20675335
3-(4-bromophenyl)-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione
CID 3120494
(5S)-3-(4-fluorophenyl)-5-(3-methylanilino)-1,3-thiazolidine-2,4-dione
CID 42415968
(5S)-5-(N,4-dimethylanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 7319989

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione (CID 3413736) is 3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione is Cc1ccc(N2C(=O)SC(Nc3ccccc3[N+](=O)[O-])C2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione?
The InChIKey is LOSKTKYWIYMADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-10-6-8-11(9-7-10)18-15(20)14(24-16(18)21)17-12-4-2-3-5-13(12)19(22)23/h2-9,14,17H,1H3.
What are the key properties of 3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione?
3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione has a molecular weight of 343.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(2-nitroanilino)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3413736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).