5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid

C12H12N2O2S — CID 64631295

IUPAC5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCCc1ccccc1
InChIInChI=1S/C12H12N2O2S/c15-12(16)10-11(17-8-14-10)13-7-6-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H,15,16)
InChIKeyUTTLJEMKFRHAAP-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.50
Rot. Bonds5

About 5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid

5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 64631295) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID64631295
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCCc1ccccc1
InChIInChI=1S/C12H12N2O2S/c15-12(16)10-11(17-8-14-10)13-7-6-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H,15,16)
InChIKeyUTTLJEMKFRHAAP-UHFFFAOYSA-N
XLogP2.50
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-aminoethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631692
5-(2-methoxyethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631291
5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64629683
5-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylic acid
CID 64629673
5-(pyridin-4-ylmethylamino)-1,3-thiazole-4-carboxylic acid
CID 64630479
5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 64630076
5-[2-(2-methoxyethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 64628892
5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid
CID 113411095
5-(2-cyclohexylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64629476
3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid
CID 79402917
3-(2-phenylethylcarbamoyl)pyrazine-2-carboxylic acid
CID 1207738
5-acetyl-2-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696786

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid (CID 64631295) is 5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1NCCc1ccccc1.
What is the InChIKey of 5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is UTTLJEMKFRHAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-12(16)10-11(17-8-14-10)13-7-6-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H,15,16).
What are the key properties of 5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid?
5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64631295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).