N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid

C21H30N2O3S — CID 142410329

IUPACN-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid
SMILESCC/C=C1/NC(=O)C(CC(=O)O)S1.CCC(C)(C)c1ccc(/C=N/C)cc1
InChIInChI=1S/C13H19N.C8H11NO3S/c1-5-13(2,3)12-8-6-11(7-9-12)10-14-4;1-2-3-6-9-8(12)5(13-6)4-7(10)11/h6-10H,5H2,1-4H3;3,5H,2,4H2,1H3,(H,9,12)(H,10,11)/b14-10+;6-3-
InChIKeyVISUMPXBJKATSH-GIONTZBTSA-N
MW390.55 g/mol
LogP4.37
Rot. Bonds6

About N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid

N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 142410329) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound NameN-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid
PubChem CID142410329
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC NameN-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid
SMILESCC/C=C1/NC(=O)C(CC(=O)O)S1.CCC(C)(C)c1ccc(/C=N/C)cc1
InChIInChI=1S/C13H19N.C8H11NO3S/c1-5-13(2,3)12-8-6-11(7-9-12)10-14-4;1-2-3-6-9-8(12)5(13-6)4-7(10)11/h6-10H,5H2,1-4H3;3,5H,2,4H2,1H3,(H,9,12)(H,10,11)/b14-10+;6-3-
InChIKeyVISUMPXBJKATSH-GIONTZBTSA-N
XLogP4.37
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid 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 N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid (CID 142410329) is N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid is CC/C=C1/NC(=O)C(CC(=O)O)S1.CCC(C)(C)c1ccc(/C=N/C)cc1.
What is the InChIKey of N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is VISUMPXBJKATSH-GIONTZBTSA-N. The full InChI is InChI=1S/C13H19N.C8H11NO3S/c1-5-13(2,3)12-8-6-11(7-9-12)10-14-4;1-2-3-6-9-8(12)5(13-6)4-7(10)11/h6-10H,5H2,1-4H3;3,5H,2,4H2,1H3,(H,9,12)(H,10,11)/b14-10+;6-3-.
What are the key properties of N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid?
N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 390.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 142410329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).