methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate

C12H12N2O2S — CID 71081197

IUPACmethyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate
SMILESCNc1ccccc1-c1nc(C(=O)OC)cs1
InChIInChI=1S/C12H12N2O2S/c1-13-9-6-4-3-5-8(9)11-14-10(7-17-11)12(15)16-2/h3-7,13H,1-2H3
InChIKeyGADWTAUYJRJWRT-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.64
Rot. Bonds3

About methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate

methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 71081197) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID71081197
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Namemethyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate
SMILESCNc1ccccc1-c1nc(C(=O)OC)cs1
InChIInChI=1S/C12H12N2O2S/c1-13-9-6-4-3-5-8(9)11-14-10(7-17-11)12(15)16-2/h3-7,13H,1-2H3
InChIKeyGADWTAUYJRJWRT-UHFFFAOYSA-N
XLogP2.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate (CID 71081197) is methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate is CNc1ccccc1-c1nc(C(=O)OC)cs1.
What is the InChIKey of methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is GADWTAUYJRJWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-13-9-6-4-3-5-8(9)11-14-10(7-17-11)12(15)16-2/h3-7,13H,1-2H3.
What are the key properties of methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate?
methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 248.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71081197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).