5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one

C15H17N3O3S — CID 18316520

IUPAC5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
SMILESC=C1S/C(=N\c2ccc([N+](=O)[O-])cc2C)N(CC(C)C)C1=O
InChIInChI=1S/C15H17N3O3S/c1-9(2)8-17-14(19)11(4)22-15(17)16-13-6-5-12(18(20)21)7-10(13)3/h5-7,9H,4,8H2,1-3H3/b16-15-
InChIKeyKKPRNPXQWRZYPB-NXVVXOECSA-N
MW319.39 g/mol
LogP3.64
Rot. Bonds4

About 5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one

5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one (PubChem CID 18316520) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
PubChem CID18316520
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
SMILESC=C1S/C(=N\c2ccc([N+](=O)[O-])cc2C)N(CC(C)C)C1=O
InChIInChI=1S/C15H17N3O3S/c1-9(2)8-17-14(19)11(4)22-15(17)16-13-6-5-12(18(20)21)7-10(13)3/h5-7,9H,4,8H2,1-3H3/b16-15-
InChIKeyKKPRNPXQWRZYPB-NXVVXOECSA-N
XLogP3.64
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
The IUPAC name of 5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one (CID 18316520) is 5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one is C=C1S/C(=N\c2ccc([N+](=O)[O-])cc2C)N(CC(C)C)C1=O.
What is the InChIKey of 5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
The InChIKey is KKPRNPXQWRZYPB-NXVVXOECSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9(2)8-17-14(19)11(4)22-15(17)16-13-6-5-12(18(20)21)7-10(13)3/h5-7,9H,4,8H2,1-3H3/b16-15-.
What are the key properties of 5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one has a molecular weight of 319.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 18316520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).