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

C12H12N2O2S — CID 1132751

IUPAC2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2ccccc2)sc1C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-8-10(11(15)16)17-12(14-8)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyCZHJAIHKSZKTAU-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.76
Rot. Bonds4

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

2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 1132751) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID1132751
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2ccccc2)sc1C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-8-10(11(15)16)17-12(14-8)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyCZHJAIHKSZKTAU-UHFFFAOYSA-N
XLogP2.76
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 1132751) is 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NCc2ccccc2)sc1C(=O)O.
What is the InChIKey of 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CZHJAIHKSZKTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-10(11(15)16)17-12(14-8)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 1132751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).