2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde

C21H22N2O3S — CID 155027707

IUPAC2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde
SMILESCOCCOc1ccc(N(Cc2ccccc2)c2nc(C=O)c(C)s2)cc1
InChIInChI=1S/C21H22N2O3S/c1-16-20(15-24)22-21(27-16)23(14-17-6-4-3-5-7-17)18-8-10-19(11-9-18)26-13-12-25-2/h3-11,15H,12-14H2,1-2H3
InChIKeyIYEKUZPJLHJXAB-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.63
Rot. Bonds9

About 2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde

2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde (PubChem CID 155027707) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde
PubChem CID155027707
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde
SMILESCOCCOc1ccc(N(Cc2ccccc2)c2nc(C=O)c(C)s2)cc1
InChIInChI=1S/C21H22N2O3S/c1-16-20(15-24)22-21(27-16)23(14-17-6-4-3-5-7-17)18-8-10-19(11-9-18)26-13-12-25-2/h3-11,15H,12-14H2,1-2H3
InChIKeyIYEKUZPJLHJXAB-UHFFFAOYSA-N
XLogP4.63
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde (CID 155027707) is 2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde is COCCOc1ccc(N(Cc2ccccc2)c2nc(C=O)c(C)s2)cc1.
What is the InChIKey of 2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde?
The InChIKey is IYEKUZPJLHJXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-16-20(15-24)22-21(27-16)23(14-17-6-4-3-5-7-17)18-8-10-19(11-9-18)26-13-12-25-2/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde?
2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde has a molecular weight of 382.49 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 155027707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).