benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate

C13H14N2O2S — CID 752042

IUPACbenzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate
SMILESCNc1nc(C)c(C(=O)OCc2ccccc2)s1
InChIInChI=1S/C13H14N2O2S/c1-9-11(18-13(14-2)15-9)12(16)17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyNTTORKPXEGRXKB-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.85
Rot. Bonds4

About benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate

benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate (PubChem CID 752042) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate
PubChem CID752042
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Namebenzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate
SMILESCNc1nc(C)c(C(=O)OCc2ccccc2)s1
InChIInChI=1S/C13H14N2O2S/c1-9-11(18-13(14-2)15-9)12(16)17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyNTTORKPXEGRXKB-UHFFFAOYSA-N
XLogP2.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate (CID 752042) is benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate is CNc1nc(C)c(C(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is NTTORKPXEGRXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-11(18-13(14-2)15-9)12(16)17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15).
What are the key properties of benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate?
benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 262.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 752042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).