methyl 5-benzyl-1,3-thiazole-4-carboxylate

C12H11NO2S — CID 86069782

IUPACmethyl 5-benzyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1Cc1ccccc1
InChIInChI=1S/C12H11NO2S/c1-15-12(14)11-10(16-8-13-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyMBGFFORFAAAGMB-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.52
Rot. Bonds3

About methyl 5-benzyl-1,3-thiazole-4-carboxylate

methyl 5-benzyl-1,3-thiazole-4-carboxylate (PubChem CID 86069782) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl 5-benzyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-1,3-thiazole-4-carboxylate
PubChem CID86069782
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Namemethyl 5-benzyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1Cc1ccccc1
InChIInChI=1S/C12H11NO2S/c1-15-12(14)11-10(16-8-13-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyMBGFFORFAAAGMB-UHFFFAOYSA-N
XLogP2.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-benzyl-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 117214962
methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate
CID 130340578
methyl 5-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 53271143
methyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate
CID 53271159
methyl 5-amino-1,3-thiazole-4-carboxylate
CID 53408092
methyl 5-bromo-1,3-thiazole-4-carboxylate
CID 40787018
methyl 5-[2-aminoethyl(2-phenylethyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 120877148
methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate
CID 58882903
5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 117214552
4-benzyl-5-(2-methylpropyl)-1,3-thiazole
CID 54324335
methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate
CID 59696527
methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate
CID 87340773

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-benzyl-1,3-thiazole-4-carboxylate (CID 86069782) is methyl 5-benzyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-benzyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-benzyl-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1Cc1ccccc1.
What is the InChIKey of methyl 5-benzyl-1,3-thiazole-4-carboxylate?
The InChIKey is MBGFFORFAAAGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-15-12(14)11-10(16-8-13-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of methyl 5-benzyl-1,3-thiazole-4-carboxylate?
methyl 5-benzyl-1,3-thiazole-4-carboxylate has a molecular weight of 233.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86069782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).