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

C17H22BrN3O2S — CID 90185009

IUPAC2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid;hydrobromide
SMILESBr.CCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)O)cs2)cc1C
InChIInChI=1S/C17H21N3O2S.BrH/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);1H/b18-10+;
InChIKeyZVFAPHBYBHEYRQ-DYMYMWKRSA-N
MW412.35 g/mol
LogP4.24
Rot. Bonds6

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

2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid;hydrobromide (PubChem CID 90185009) has the molecular formula C17H22BrN3O2S and a molecular weight of 412.35 g/mol. Its IUPAC name is 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid;hydrobromide
PubChem CID90185009
Molecular FormulaC17H22BrN3O2S
Molecular Weight412.35 g/mol
Exact Mass411.06
IUPAC Name2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid;hydrobromide
SMILESBr.CCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)O)cs2)cc1C
InChIInChI=1S/C17H21N3O2S.BrH/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);1H/b18-10+;
InChIKeyZVFAPHBYBHEYRQ-DYMYMWKRSA-N
XLogP4.24
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 54.24
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;hydrobromide?
The IUPAC name of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid;hydrobromide (CID 90185009) is 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid;hydrobromide.
What is the SMILES notation for 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid;hydrobromide?
The canonical SMILES for 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid;hydrobromide is Br.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;hydrobromide?
The InChIKey is ZVFAPHBYBHEYRQ-DYMYMWKRSA-N. The full InChI is InChI=1S/C17H21N3O2S.BrH/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);1H/b18-10+;.
What are the key properties of 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid;hydrobromide?
2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylic acid;hydrobromide has a molecular weight of 412.35 g/mol, XLogP of 4.24, 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;hydrobromide is sourced from PubChem (CID 90185009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).