methyl 2-benzyl-1,3-thiazole-5-carboxylate

C12H11NO2S — CID 57362708

IUPACmethyl 2-benzyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Cc2ccccc2)s1
InChIInChI=1S/C12H11NO2S/c1-15-12(14)10-8-13-11(16-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyOUGMYGHEKUAAKG-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.52
Rot. Bonds3

About methyl 2-benzyl-1,3-thiazole-5-carboxylate

methyl 2-benzyl-1,3-thiazole-5-carboxylate (PubChem CID 57362708) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl 2-benzyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-1,3-thiazole-5-carboxylate
PubChem CID57362708
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Namemethyl 2-benzyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Cc2ccccc2)s1
InChIInChI=1S/C12H11NO2S/c1-15-12(14)10-8-13-11(16-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyOUGMYGHEKUAAKG-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-benzyl-1,3-thiazole-5-carboxylate (CID 57362708) is methyl 2-benzyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-benzyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-benzyl-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Cc2ccccc2)s1.
What is the InChIKey of methyl 2-benzyl-1,3-thiazole-5-carboxylate?
The InChIKey is OUGMYGHEKUAAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-15-12(14)10-8-13-11(16-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of methyl 2-benzyl-1,3-thiazole-5-carboxylate?
methyl 2-benzyl-1,3-thiazole-5-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 2-benzyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 57362708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).