5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C17H15N3O4S — CID 3730963

IUPAC5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(NC2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C17H15N3O4S/c1-11-3-2-4-13(9-11)18-15-16(21)19(17(22)25-15)10-12-5-7-14(8-6-12)20(23)24/h2-9,15,18H,10H2,1H3
InChIKeyWMTKNWMANCLNTM-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.54
Rot. Bonds5

About 5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3730963) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID3730963
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(NC2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C17H15N3O4S/c1-11-3-2-4-13(9-11)18-15-16(21)19(17(22)25-15)10-12-5-7-14(8-6-12)20(23)24/h2-9,15,18H,10H2,1H3
InChIKeyWMTKNWMANCLNTM-UHFFFAOYSA-N
XLogP3.54
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 3730963) is 5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1cccc(NC2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of 5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is WMTKNWMANCLNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-11-3-2-4-13(9-11)18-15-16(21)19(17(22)25-15)10-12-5-7-14(8-6-12)20(23)24/h2-9,15,18H,10H2,1H3.
What are the key properties of 5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 357.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3730963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).