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

C13H14N2O3S — CID 9149294

IUPAC2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(CNc2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C13H14N2O3S/c1-8-11(12(16)17)19-13(15-8)14-7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYQXJVEMIWVAHHT-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.77
Rot. Bonds5

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

2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9149294) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9149294
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(CNc2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C13H14N2O3S/c1-8-11(12(16)17)19-13(15-8)14-7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYQXJVEMIWVAHHT-UHFFFAOYSA-N
XLogP2.77
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9149294) is 2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is COc1ccc(CNc2nc(C)c(C(=O)O)s2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YQXJVEMIWVAHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8-11(12(16)17)19-13(15-8)14-7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9149294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).