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

C17H21N3O2S — CID 71250687

IUPAC2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)O)cs2)cc1C
InChIInChI=1S/C17H21N3O2S/c1-5-20(4)10-18-14-7-11(2)13(6-12(14)3)8-16-19-15(9-23-16)17(21)22/h6-7,9-10H,5,8H2,1-4H3,(H,21,22)/b18-10+
InChIKeyWLFCDYDJBICQKM-VCHYOVAHSA-N
MW331.44 g/mol
LogP3.66
Rot. Bonds6

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

2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 71250687) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID71250687
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)O)cs2)cc1C
InChIInChI=1S/C17H21N3O2S/c1-5-20(4)10-18-14-7-11(2)13(6-12(14)3)8-16-19-15(9-23-16)17(21)22/h6-7,9-10H,5,8H2,1-4H3,(H,21,22)/b18-10+
InChIKeyWLFCDYDJBICQKM-VCHYOVAHSA-N
XLogP3.66
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.66
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]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 71250687) is 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid is CCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)O)cs2)cc1C.
What is the InChIKey of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WLFCDYDJBICQKM-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-5-20(4)10-18-14-7-11(2)13(6-12(14)3)8-16-19-15(9-23-16)17(21)22/h6-7,9-10H,5,8H2,1-4H3,(H,21,22)/b18-10+.
What are the key properties of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 3.66, 6 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]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 71250687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).