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

C12H12N2O3S — CID 64630076

IUPAC5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(CNc2scnc2C(=O)O)c1
InChIInChI=1S/C12H12N2O3S/c1-17-9-4-2-3-8(5-9)6-13-11-10(12(15)16)14-7-18-11/h2-5,7,13H,6H2,1H3,(H,15,16)
InChIKeyKYLOHYNJUMCGMA-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.46
Rot. Bonds5

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

5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 64630076) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID64630076
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(CNc2scnc2C(=O)O)c1
InChIInChI=1S/C12H12N2O3S/c1-17-9-4-2-3-8(5-9)6-13-11-10(12(15)16)14-7-18-11/h2-5,7,13H,6H2,1H3,(H,15,16)
InChIKeyKYLOHYNJUMCGMA-UHFFFAOYSA-N
XLogP2.46
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62709440
4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82480528
1-[5-[(3-methoxyphenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79363807
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
2-[(3-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 63615083
2-[2-(3-methoxyphenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 107856368
5-amino-6-[(3-methoxyphenyl)methylamino]pyridine-2-carboxylic acid
CID 114405610
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084
ethane;2,2,2-trifluoro-N-[(3-methoxyphenyl)methyl]acetamide
CID 143097704
methyl 2-[(3-methoxyphenyl)methylamino]cyclobutene-1-carboxylate
CID 46895283
2-(2,6-dimethylphenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9495693
4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid (CID 64630076) is 5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid is COc1cccc(CNc2scnc2C(=O)O)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KYLOHYNJUMCGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-9-4-2-3-8(5-9)6-13-11-10(12(15)16)14-7-18-11/h2-5,7,13H,6H2,1H3,(H,15,16).
What are the key properties of 5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid?
5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64630076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).