methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate

C12H12N2O2S — CID 60684068

IUPACmethyl 2-(1,3-thiazol-4-ylmethylamino)benzoate
SMILESCOC(=O)c1ccccc1NCc1cscn1
InChIInChI=1S/C12H12N2O2S/c1-16-12(15)10-4-2-3-5-11(10)13-6-9-7-17-8-14-9/h2-5,7-8,13H,6H2,1H3
InChIKeyDPRTVOQISFGERV-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.54
Rot. Bonds4

About methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate

methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate (PubChem CID 60684068) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,3-thiazol-4-ylmethylamino)benzoate
PubChem CID60684068
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Namemethyl 2-(1,3-thiazol-4-ylmethylamino)benzoate
SMILESCOC(=O)c1ccccc1NCc1cscn1
InChIInChI=1S/C12H12N2O2S/c1-16-12(15)10-4-2-3-5-11(10)13-6-9-7-17-8-14-9/h2-5,7-8,13H,6H2,1H3
InChIKeyDPRTVOQISFGERV-UHFFFAOYSA-N
XLogP2.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate
CID 61170429
methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate
CID 60690780
4-(1,3-thiazol-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81244868
ethyl 2-(1,3-thiazol-4-ylmethylamino)pyridine-3-carboxylate
CID 63831190
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 114895801
2-chloro-6-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 63825805
2-(pyridin-4-ylmethylamino)-N-(1,3-thiazol-4-ylmethoxy)benzamide
CID 11739316
methyl 3-[(5-hydroxy-2-pyridinyl)methylamino]-2-methylbenzoate
CID 79782982
5-(1,3-thiazol-4-ylmethylamino)naphthalen-1-ol
CID 61169852
methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate
CID 102931258
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate?
The IUPAC name of methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate (CID 60684068) is methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate.
What is the SMILES notation for methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate?
The canonical SMILES for methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate is COC(=O)c1ccccc1NCc1cscn1.
What is the InChIKey of methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate?
The InChIKey is DPRTVOQISFGERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-16-12(15)10-4-2-3-5-11(10)13-6-9-7-17-8-14-9/h2-5,7-8,13H,6H2,1H3.
What are the key properties of methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate?
methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate has a molecular weight of 248.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate is sourced from PubChem (CID 60684068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).