2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid

C24H27N3O2S — CID 71250711

IUPAC2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)c(C(=O)O)s2)cc1C
InChIInChI=1S/C24H27N3O2S/c1-6-27(5)14-25-20-12-16(3)19(11-17(20)4)13-21-26-22(23(30-21)24(28)29)18-9-7-15(2)8-10-18/h7-12,14H,6,13H2,1-5H3,(H,28,29)/b25-14+
InChIKeyZYVPJLCIVZNBEI-AFUMVMLFSA-N
MW421.57 g/mol
LogP5.64
Rot. Bonds7

About 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid

2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 71250711) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID71250711
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)c(C(=O)O)s2)cc1C
InChIInChI=1S/C24H27N3O2S/c1-6-27(5)14-25-20-12-16(3)19(11-17(20)4)13-21-26-22(23(30-21)24(28)29)18-9-7-15(2)8-10-18/h7-12,14H,6,13H2,1-5H3,(H,28,29)/b25-14+
InChIKeyZYVPJLCIVZNBEI-AFUMVMLFSA-N
XLogP5.64
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid (CID 71250711) is 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)c(C(=O)O)s2)cc1C.
What is the InChIKey of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZYVPJLCIVZNBEI-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-6-27(5)14-25-20-12-16(3)19(11-17(20)4)13-21-26-22(23(30-21)24(28)29)18-9-7-15(2)8-10-18/h7-12,14H,6,13H2,1-5H3,(H,28,29)/b25-14+.
What are the key properties of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid?
2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 421.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 71250711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).