2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid

C23H25N3O2S — CID 71250680

IUPAC2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid
SMILESCc1ccc(-c2csc(Cc3cc(C)c(/N=C/N(C)CC(=O)O)cc3C)n2)cc1
InChIInChI=1S/C23H25N3O2S/c1-15-5-7-18(8-6-15)21-13-29-22(25-21)11-19-9-17(3)20(10-16(19)2)24-14-26(4)12-23(27)28/h5-10,13-14H,11-12H2,1-4H3,(H,27,28)/b24-14+
InChIKeyXGNXMZUBOPOVIM-ZVHZXABRSA-N
MW407.54 g/mol
LogP5.00
Rot. Bonds7

About 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid

2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid (PubChem CID 71250680) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid
PubChem CID71250680
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid
SMILESCc1ccc(-c2csc(Cc3cc(C)c(/N=C/N(C)CC(=O)O)cc3C)n2)cc1
InChIInChI=1S/C23H25N3O2S/c1-15-5-7-18(8-6-15)21-13-29-22(25-21)11-19-9-17(3)20(10-16(19)2)24-14-26(4)12-23(27)28/h5-10,13-14H,11-12H2,1-4H3,(H,27,28)/b24-14+
InChIKeyXGNXMZUBOPOVIM-ZVHZXABRSA-N
XLogP5.00
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]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 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid?
The IUPAC name of 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid (CID 71250680) is 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid?
The canonical SMILES for 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid is Cc1ccc(-c2csc(Cc3cc(C)c(/N=C/N(C)CC(=O)O)cc3C)n2)cc1.
What is the InChIKey of 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid?
The InChIKey is XGNXMZUBOPOVIM-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15-5-7-18(8-6-15)21-13-29-22(25-21)11-19-9-17(3)20(10-16(19)2)24-14-26(4)12-23(27)28/h5-10,13-14H,11-12H2,1-4H3,(H,27,28)/b24-14+.
What are the key properties of 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid?
2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid has a molecular weight of 407.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetic acid is sourced from PubChem (CID 71250680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).