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

C14H16N2O4S — CID 103238935

IUPAC4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1ccc(CNCc2csc(C(=O)O)n2)cc1OC
InChIInChI=1S/C14H16N2O4S/c1-19-11-4-3-9(5-12(11)20-2)6-15-7-10-8-21-13(16-10)14(17)18/h3-5,8,15H,6-7H2,1-2H3,(H,17,18)
InChIKeyWKRQDQROPAGIMZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.15
Rot. Bonds7

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

4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103238935) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103238935
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1ccc(CNCc2csc(C(=O)O)n2)cc1OC
InChIInChI=1S/C14H16N2O4S/c1-19-11-4-3-9(5-12(11)20-2)6-15-7-10-8-21-13(16-10)14(17)18/h3-5,8,15H,6-7H2,1-2H3,(H,17,18)
InChIKeyWKRQDQROPAGIMZ-UHFFFAOYSA-N
XLogP2.15
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2-methoxy-4-pyridinyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103250201
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504
4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103234962
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;oxalic acid
CID 17365906
2-(3,4-dimethoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 110742865
4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103267195
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103232391
4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103233204
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219
4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103245634
1-(3-chloro-4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 65021948
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-ethyl-1,3-thiazole-2,4-dicarboxamide
CID 53158355

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103238935) is 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid is COc1ccc(CNCc2csc(C(=O)O)n2)cc1OC.
What is the InChIKey of 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is WKRQDQROPAGIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-19-11-4-3-9(5-12(11)20-2)6-15-7-10-8-21-13(16-10)14(17)18/h3-5,8,15H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103238935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).