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

C14H16N2O4S — CID 9149231

IUPAC2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc(CNc2nc(C)c(C(=O)O)s2)c1OC
InChIInChI=1S/C14H16N2O4S/c1-8-12(13(17)18)21-14(16-8)15-7-9-5-4-6-10(19-2)11(9)20-3/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyURQDAYCRUGWRSL-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.78
Rot. Bonds6

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

2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9149231) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9149231
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc(CNc2nc(C)c(C(=O)O)s2)c1OC
InChIInChI=1S/C14H16N2O4S/c1-8-12(13(17)18)21-14(16-8)15-7-9-5-4-6-10(19-2)11(9)20-3/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyURQDAYCRUGWRSL-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9149231) is 2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is COc1cccc(CNc2nc(C)c(C(=O)O)s2)c1OC.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is URQDAYCRUGWRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-8-12(13(17)18)21-14(16-8)15-7-9-5-4-6-10(19-2)11(9)20-3/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-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 2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9149231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).