5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C14H16N2O4S — CID 79397195

IUPAC5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCOc1ccc(CNc2snc(C)c2C(=O)O)cc1OC
InChIInChI=1S/C14H16N2O4S/c1-8-12(14(17)18)13(21-16-8)15-7-9-4-5-10(19-2)11(6-9)20-3/h4-6,15H,7H2,1-3H3,(H,17,18)
InChIKeySQBWGSPJTKPLSR-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.78
Rot. Bonds6

About 5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397195) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397195
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCOc1ccc(CNc2snc(C)c2C(=O)O)cc1OC
InChIInChI=1S/C14H16N2O4S/c1-8-12(14(17)18)13(21-16-8)15-7-9-4-5-10(19-2)11(6-9)20-3/h4-6,15H,7H2,1-3H3,(H,17,18)
InChIKeySQBWGSPJTKPLSR-UHFFFAOYSA-N
XLogP2.78
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 55449974
1-[5-[(3-methoxyphenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79363807
5-(2,4-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402513
1-[3-methyl-5-[(3-methylphenyl)methylamino]-1,2-thiazol-4-yl]ethanone
CID 79363944
3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79401986
5-N-[(3,4-dimethoxyphenyl)methyl]-1,2-thiazole-3,5-diamine
CID 103364033
1-[5-[(3-fluorophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79376448
2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149301
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512
N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazol-3-amine
CID 75355483
2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 91915946
3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79402452

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397195) is 5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is COc1ccc(CNc2snc(C)c2C(=O)O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is SQBWGSPJTKPLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-8-12(14(17)18)13(21-16-8)15-7-9-4-5-10(19-2)11(6-9)20-3/h4-6,15H,7H2,1-3H3,(H,17,18).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).